ACCESSION: MSBNK-Eawag-EQ00262607
RECORD_TITLE: Diazepam; LC-ESI-QFT; MS2; CE: 120%; R=15000; [M+H]+
DATE: 2024.06.14
AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2024
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 2626
CH$NAME: Diazepam
CH$NAME: 7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C16H13ClN2O
CH$EXACT_MASS: 284.0716407
CH$SMILES: CN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1
CH$IUPAC: InChI=1S/C16H13ClN2O/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11/h2-9H,10H2,1H3
CH$LINK: CAS 439-14-5
CH$LINK: CHEBI 49575
CH$LINK: KEGG C06948
CH$LINK: PUBCHEM CID:3016
CH$LINK: INCHIKEY AAOVKJBEBIDNHE-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 2908
AC$INSTRUMENT: Q Exactive Plus
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-310
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.885 min
MS$FOCUSED_ION: BASE_PEAK 285.079
MS$FOCUSED_ION: PRECURSOR_M/Z 285.0789
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 504649844.09
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1
PK$SPLASH: splash10-014u-7910000000-376abfc442dca8f38bbe
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0152 C4H2+ 1 50.0151 1.94
  51.0229 C4H3+ 1 51.0229 0.07
  53.0386 C4H5+ 1 53.0386 0.32
  58.0288 C2H4NO+ 1 58.0287 0.8
  63.0229 C5H3+ 1 63.0229 -0.54
  65.0386 C5H5+ 1 65.0386 -0.36
  66.0464 C5H6+ 1 66.0464 -0.51
  72.9839 C3H2Cl+ 1 72.984 -0.44
  74.0152 C6H2+ 1 74.0151 1.34
  75.0229 C6H3+ 1 75.0229 0.23
  77.0385 C6H5+ 1 77.0386 -1.19
  79.0542 C6H7+ 1 79.0542 -0.86
  89.0385 C7H5+ 1 89.0386 -0.36
  90.0464 C7H6+ 1 90.0464 0.27
  91.0542 C7H7+ 1 91.0542 -0.12
  95.0491 C6H7O+ 1 95.0491 -0.09
  98.9996 C5H4Cl+ 1 98.9996 -0.25
  100.0182 C7H2N+ 1 100.0182 0.67
  102.0339 C7H4N+ 1 102.0338 1.13
  104.0494 C7H6N+ 1 104.0495 -0.55
  105.0447 C6H5N2+ 1 105.0447 -0.46
  110.9998 C6H4Cl+ 1 110.9996 1.64
  112.0074 C6H5Cl+ 1 112.0074 -0.3
  114.0105 C5H5ClN+ 2 114.0105 -0.04
  114.0338 C8H4N+ 1 114.0338 -0.1
  115.0416 C8H5N+ 1 115.0417 -0.05
  116.0494 C8H6N+ 1 116.0495 -0.4
  117.0573 C8H7N+ 1 117.0573 -0.36
  118.0286 C7H4NO+ 1 118.0287 -1.14
  118.0651 C8H8N+ 1 118.0651 -0.5
  119.0729 C8H9N+ 1 119.073 -0.46
  122.9996 C7H4Cl+ 1 122.9996 -0.4
  124.0073 C7H5Cl+ 1 124.0074 -0.98
  125.0153 C7H6Cl+ 1 125.0153 0.28
  129.0102 C6H6ClO+ 1 129.0102 0.02
  129.0446 C8H5N2+ 1 129.0447 -1.12
  134.0602 C8H8NO+ 2 134.06 0.98
  135.9953 C7H3ClN+ 1 135.9949 3.23
  138.0106 C7H5ClN+ 2 138.0105 0.79
  139.0057 C6H4ClN2+ 2 139.0058 -0.06
  140.0261 C7H7ClN+ 2 140.0262 -0.16
  142.0526 C9H6N2+ 1 142.0525 0.18
  143.0604 C9H7N2+ 1 143.0604 0.3
  152.0621 C12H8+ 1 152.0621 0.03
  153.0697 C12H9+ 1 153.0699 -1.05
  154.0055 C7H5ClNO+ 1 154.0054 0.68
  163.0056 C8H4ClN2+ 2 163.0058 -0.83
  164.0009 C10N2O+ 1 164.0005 2.65
  164.0623 C13H8+ 1 164.0621 1.26
  165.0698 C13H9+ 1 165.0699 -0.21
  166.0649 C12H8N+ 1 166.0651 -1.55
  166.0777 C13H10+ 1 166.0777 -0.19
  167.0729 C12H9N+ 1 167.073 -0.07
  169.0647 C12H9O+ 2 169.0648 -0.54
  176.0622 C14H8+ 1 176.0621 1.08
  177.0569 C13H7N+ 1 177.0573 -2.25
  177.0703 C14H9+ 1 177.0699 2.56
  178.0651 C13H8N+ 1 178.0651 -0.08
  178.0782 C14H10+ 1 178.0777 2.73
  179.0729 C13H9N+ 1 179.073 -0.23
  180.0806 C13H10N+ 1 180.0808 -1.15
  181.0162 C8H6ClN2O+ 1 181.0163 -0.6
  190.0648 C14H8N+ 1 190.0651 -1.88
  191.0731 C14H9N+ 1 191.073 0.94
  192.0809 C14H10N+ 1 192.0808 0.88
  193.0885 C14H11N+ 1 193.0886 -0.61
  194.0966 C14H12N+ 1 194.0964 0.75
  199.0309 C13H8Cl+ 1 199.0309 0.01
  204.0813 C15H10N+ 1 204.0808 2.5
  205.0759 C14H9N2+ 1 205.076 -0.53
  206.0835 C14H10N2+ 1 206.0838 -1.68
  211.063 C10H12ClN2O+ 1 211.0633 -1.31
  213.0335 C16H5O+ 2 213.0335 0.11
  239.0363 C14H8ClN2+ 1 239.0371 -2.97
  240.0448 C14H9ClN2+ 1 240.0449 -0.33
  241.0527 C14H10ClN2+ 1 241.0527 -0.12
PK$NUM_PEAK: 76
PK$PEAK: m/z int. rel.int.
  50.0152 682603.7 25
  51.0229 1596215.2 58
  53.0386 1619851 59
  58.0288 1189082.8 43
  63.0229 3216127.5 118
  65.0386 7415414.5 273
  66.0464 1421763.6 52
  72.9839 1251932.1 46
  74.0152 303902.9 11
  75.0229 2197996.2 81
  77.0385 1612894.5 59
  79.0542 424042.8 15
  89.0385 27038932 999
  90.0464 10842384 400
  91.0542 18746948 692
  95.0491 5119111.5 189
  98.9996 6467286.5 238
  100.0182 1457745.9 53
  102.0339 450675.6 16
  104.0494 4321829.5 159
  105.0447 1461187.4 53
  110.9998 362412.9 13
  112.0074 810426.5 29
  114.0105 517162.8 19
  114.0338 552253.7 20
  115.0416 621725 22
  116.0494 4726518.5 174
  117.0573 7603682 280
  118.0286 725911.3 26
  118.0651 8216771 303
  119.0729 1993093.1 73
  122.9996 2418394 89
  124.0073 364506.8 13
  125.0153 6474963 239
  129.0102 1036863.4 38
  129.0446 498495.5 18
  134.0602 719422.4 26
  135.9953 523282.7 19
  138.0106 4020712.2 148
  139.0057 1341835.9 49
  140.0261 837780.1 30
  142.0526 675589.1 24
  143.0604 5476070 202
  152.0621 3379404.5 124
  153.0697 934607.1 34
  154.0055 598144 22
  163.0056 3788564 139
  164.0009 3046199.8 112
  164.0623 956944.8 35
  165.0698 14657790 541
  166.0649 424993.5 15
  166.0777 582188.4 21
  167.0729 870011.9 32
  169.0647 1688916.8 62
  176.0622 938410.5 34
  177.0569 957326.8 35
  177.0703 602607.8 22
  178.0651 1319530.2 48
  178.0782 323104.2 11
  179.0729 4772771.5 176
  180.0806 3728111.5 137
  181.0162 670928.5 24
  190.0648 1835567.6 67
  191.0731 1844440 68
  192.0809 3951409.2 145
  193.0885 3917940 144
  194.0966 688963.9 25
  199.0309 419591.3 15
  204.0813 2139362.2 79
  205.0759 4204875 155
  206.0835 5488499 202
  211.063 743580.9 27
  213.0335 821600.1 30
  239.0363 920039.1 33
  240.0448 1127593.8 41
  241.0527 845346.1 31
//
