ACCESSION: MSBNK-Eawag-EQ00262605
RECORD_TITLE: Diazepam; LC-ESI-QFT; MS2; CE: 75%; 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 75 % (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: splash10-0006-1930000000-ee935fbb54b9a66ff9b5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0386 C4H5+ 1 53.0386 0.1
  58.0287 C2H4NO+ 1 58.0287 -0.78
  65.0385 C5H5+ 1 65.0386 -0.95
  89.0385 C7H5+ 1 89.0386 -0.87
  90.0463 C7H6+ 1 90.0464 -1.09
  91.0542 C7H7+ 1 91.0542 -0.03
  95.0491 C6H7O+ 1 95.0491 -0.26
  98.9998 C5H4Cl+ 1 98.9996 1.98
  104.0495 C7H6N+ 1 104.0495 0.04
  105.0334 C7H5O+ 1 105.0335 -0.43
  105.0449 C6H5N2+ 1 105.0447 1.43
  109.0648 C7H9O+ 2 109.0648 0.07
  113.0151 C6H6Cl+ 1 113.0153 -1.2
  114.0105 C5H5ClN+ 2 114.0105 -0.24
  116.0494 C8H6N+ 1 116.0495 -0.27
  117.0573 C8H7N+ 1 117.0573 -0.23
  118.0651 C8H8N+ 1 118.0651 -0.31
  119.073 C8H9N+ 1 119.073 0.63
  125.0153 C7H6Cl+ 1 125.0153 0.16
  126.0231 C7H7Cl+ 1 126.0231 0.13
  127.0308 C7H8Cl+ 1 127.0309 -0.58
  131.0604 C8H7N2+ 1 131.0604 -0.14
  138.0107 C7H5ClN+ 2 138.0105 1.23
  139.018 C10H3O+ 2 139.0178 0.9
  140.026 C7H7ClN+ 2 140.0262 -1.36
  141.034 C7H8ClN+ 2 141.034 -0.03
  143.0603 C9H7N2+ 1 143.0604 -0.55
  144.0682 C9H8N2+ 1 144.0682 0.11
  145.076 C9H9N2+ 1 145.076 -0.5
  147.0676 C9H9NO+ 2 147.0679 -1.65
  150.0106 C8H5ClN+ 2 150.0105 0.66
  151.0183 C8H6ClN+ 2 151.0183 0.07
  152.0259 C8H7ClN+ 2 152.0262 -1.42
  153.0341 C8H8ClN+ 2 153.034 0.51
  154.0417 C8H9ClN+ 2 154.0418 -0.37
  163.0055 C8H4ClN2+ 2 163.0058 -1.39
  165.0698 C13H9+ 1 165.0699 -0.77
  166.0778 C13H10+ 1 166.0777 0.54
  167.0131 C8H6ClNO+ 1 167.0132 -0.61
  172.0631 C10H8N2O+ 1 172.0631 -0.28
  177.0215 C9H6ClN2+ 2 177.0214 0.39
  179.037 C9H8ClN2+ 2 179.0371 -0.52
  180.021 C9H7ClNO+ 1 180.0211 -0.22
  180.0805 C13H10N+ 1 180.0808 -1.32
  181.0886 C13H11N+ 1 181.0886 -0.11
  190.0649 C14H8N+ 1 190.0651 -1.16
  191.0731 C14H9N+ 1 191.073 0.54
  192.0807 C14H10N+ 1 192.0808 -0.16
  193.0886 C14H11N+ 1 193.0886 -0.05
  194.0964 C14H12N+ 1 194.0964 -0.35
  199.031 C13H8Cl+ 1 199.0309 0.47
  204.0808 C15H10N+ 1 204.0808 -0.04
  206.083 C14H10N2+ 1 206.0838 -4.05
  207.0916 C14H11N2+ 1 207.0917 -0.33
  214.0421 C13H9ClN+ 2 214.0418 1.28
  216.0576 C13H11ClN+ 2 216.0575 0.61
  221.0835 C15H11NO+ 2 221.0835 0.09
  221.1074 C15H13N2+ 1 221.1073 0.13
  222.1151 C15H14N2+ 1 222.1151 -0.19
  227.0495 C14H10ClN+ 1 227.0496 -0.61
  228.0575 C14H11ClN+ 1 228.0575 0.28
  239.0368 C14H8ClN2+ 1 239.0371 -1.18
  241.0526 C14H10ClN2+ 1 241.0527 -0.56
  242.0604 C14H11ClN2+ 1 242.0605 -0.48
  255.0683 C15H12ClN2+ 1 255.0684 -0.36
  257.0843 C15H14ClN2+ 1 257.084 0.98
  269.047 C15H10ClN2O+ 1 269.0476 -2.25
PK$NUM_PEAK: 67
PK$PEAK: m/z int. rel.int.
  53.0386 491361.2 11
  58.0287 3366934 78
  65.0385 902630.1 21
  89.0385 2163494.2 50
  90.0463 872724.6 20
  91.0542 17046322 399
  95.0491 1622669.4 38
  98.9998 535564.6 12
  104.0495 2687392.5 62
  105.0334 1217780.6 28
  105.0449 495295 11
  109.0648 484696.8 11
  113.0151 934009.4 21
  114.0105 892062.8 20
  116.0494 3760044.2 88
  117.0573 7719600 180
  118.0651 6644644.5 155
  119.073 4948442.5 115
  125.0153 8166992 191
  126.0231 1014281.9 23
  127.0308 540144.9 12
  131.0604 1605341 37
  138.0107 1647877.9 38
  139.018 1947879.2 45
  140.026 1608943.8 37
  141.034 1038319.3 24
  143.0603 4781262.5 111
  144.0682 1852754.4 43
  145.076 1004626.1 23
  147.0676 1443780.6 33
  150.0106 2309833.5 54
  151.0183 662333.6 15
  152.0259 1643832.1 38
  153.0341 443513.6 10
  154.0417 27398964 641
  163.0055 789476.2 18
  165.0698 2975708.5 69
  166.0778 795188.4 18
  167.0131 2313902.2 54
  172.0631 2574317.8 60
  177.0215 2099560.8 49
  179.037 3652786.8 85
  180.021 1761184.8 41
  180.0805 2625003.8 61
  181.0886 674364.7 15
  190.0649 460603.5 10
  191.0731 1245719.2 29
  192.0807 3437812.5 80
  193.0886 42647464 999
  194.0964 2468547.8 57
  199.031 599364.8 14
  204.0808 3251741.2 76
  206.083 4489303.5 105
  207.0916 5678329 133
  214.0421 499456.7 11
  216.0576 1623061.5 38
  221.0835 913648.6 21
  221.1074 4716401.5 110
  222.1151 11307449 264
  227.0495 3161615.8 74
  228.0575 3168035.8 74
  239.0368 587313.8 13
  241.0526 10424984 244
  242.0604 953108.1 22
  255.0683 1927352 45
  257.0843 716209.9 16
  269.047 430331.3 10
//
