ACCESSION: MSBNK-Eawag-EQ00262606
RECORD_TITLE: Diazepam; LC-ESI-QFT; MS2; CE: 90%; 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 90 % (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: splash10-0006-2920000000-f8f6c1b1143563d0a814
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0229 C4H3+ 1 51.0229 0.37
  53.0386 C4H5+ 1 53.0386 0.1
  58.0288 C2H4NO+ 1 58.0287 0.21
  63.0229 C5H3+ 1 63.0229 -0.42
  65.0386 C5H5+ 1 65.0386 -0.36
  66.0464 C5H6+ 1 66.0464 -0.04
  75.023 C6H3+ 1 75.0229 1.14
  77.0386 C6H5+ 1 77.0386 -0.1
  79.0542 C6H7+ 1 79.0542 -0.86
  89.0385 C7H5+ 1 89.0386 -0.36
  90.0463 C7H6+ 1 90.0464 -0.66
  91.0542 C7H7+ 1 91.0542 0.05
  95.0492 C6H7O+ 2 95.0491 0.63
  98.9995 C5H4Cl+ 1 98.9996 -0.56
  104.0495 C7H6N+ 1 104.0495 -0.18
  105.0335 C7H5O+ 2 105.0335 0.44
  105.0446 C6H5N2+ 1 105.0447 -0.75
  109.0649 C7H9O+ 2 109.0648 1.05
  113.015 C6H6Cl+ 1 113.0153 -2.21
  114.0105 C5H5ClN+ 2 114.0105 -0.24
  116.0494 C8H6N+ 1 116.0495 -0.27
  117.0573 C8H7N+ 1 117.0573 0.1
  118.0651 C8H8N+ 1 118.0651 -0.37
  119.073 C8H9N+ 1 119.073 0.18
  122.9995 C7H4Cl+ 1 122.9996 -1.21
  125.0153 C7H6Cl+ 1 125.0153 0.16
  126.0232 C7H7Cl+ 1 126.0231 1.09
  129.0099 C6H6ClO+ 1 129.0102 -2.23
  131.06 C8H7N2+ 1 131.0604 -2.58
  138.0106 C7H5ClN+ 2 138.0105 0.45
  139.006 C6H4ClN2+ 1 139.0058 2.03
  139.0183 C7H6ClN+ 2 139.0183 -0.41
  140.0264 C7H7ClN+ 1 140.0262 1.91
  141.0342 C7H8ClN+ 2 141.034 1.26
  143.0604 C9H7N2+ 1 143.0604 0.3
  144.0681 C9H8N2+ 1 144.0682 -0.63
  145.0755 C9H9N2+ 1 145.076 -3.34
  147.0678 C9H9NO+ 2 147.0679 -0.51
  150.0105 C8H5ClN+ 2 150.0105 -0.16
  151.0184 C8H6ClN+ 2 151.0183 0.57
  152.026 C8H7ClN+ 2 152.0262 -1.12
  152.0617 C12H8+ 1 152.0621 -2.08
  153.034 C8H8ClN+ 2 153.034 -0.09
  154.0418 C8H9ClN+ 2 154.0418 -0.27
  163.0056 C8H4ClN2+ 2 163.0058 -0.64
  164.0012 C10N2O+ 1 164.0005 3.95
  164.0615 C13H8+ 1 164.0621 -3.3
  165.0216 C8H6ClN2+ 2 165.0214 1.44
  165.0698 C13H9+ 1 165.0699 -0.3
  166.0779 C13H10+ 1 166.0777 1.28
  167.013 C8H6ClNO+ 1 167.0132 -1.16
  172.0628 C10H8N2O+ 1 172.0631 -2.05
  177.0215 C9H6ClN2+ 2 177.0214 0.39
  178.0644 C13H8N+ 1 178.0651 -4.02
  178.0785 C14H10+ 1 178.0777 4.36
  179.073 C13H9N+ 1 179.073 0.11
  180.0211 C9H7ClNO+ 1 180.0211 0.21
  180.0806 C13H10N+ 1 180.0808 -0.81
  191.0729 C14H9N+ 1 191.073 -0.5
  192.0807 C14H10N+ 1 192.0808 -0.47
  193.0886 C14H11N+ 1 193.0886 0.1
  194.0965 C14H12N+ 1 194.0964 0.44
  199.0315 C13H8Cl+ 1 199.0309 3
  204.0807 C15H10N+ 1 204.0808 -0.57
  206.0835 C14H10N2+ 1 206.0838 -1.46
  207.0918 C14H11N2+ 1 207.0917 0.78
  214.0422 C13H9ClN+ 2 214.0418 1.63
  219.0918 C15H11N2+ 1 219.0917 0.72
  220.0997 C15H12N2+ 1 220.0995 0.94
  221.1074 C15H13N2+ 1 221.1073 0.2
  222.1151 C15H14N2+ 1 222.1151 -0.4
  228.0574 C14H11ClN+ 1 228.0575 -0.12
  239.037 C14H8ClN2+ 1 239.0371 -0.35
  240.0439 C14H9ClN2+ 1 240.0449 -4.27
  241.0523 C14H10ClN2+ 1 241.0527 -1.51
PK$NUM_PEAK: 75
PK$PEAK: m/z int. rel.int.
  51.0229 461002.6 19
  53.0386 835611.1 35
  58.0288 1966010 84
  63.0229 539601.6 23
  65.0386 2009171.2 85
  66.0464 626650.4 26
  75.023 405476.7 17
  77.0386 569071.6 24
  79.0542 409948.7 17
  89.0385 7036685.5 300
  90.0463 3522056.5 150
  91.0542 17390888 743
  95.0492 2594195.5 110
  98.9995 1929728.1 82
  104.0495 2978221.8 127
  105.0335 456195.6 19
  105.0446 750637.2 32
  109.0649 423008.7 18
  113.015 933930.4 39
  114.0105 710083.2 30
  116.0494 3436354 146
  117.0573 7803388 333
  118.0651 7947636.5 339
  119.073 4496593 192
  122.9995 861423.2 36
  125.0153 9961536 425
  126.0232 897947.2 38
  129.0099 574706.3 24
  131.06 604962.8 25
  138.0106 2479858.5 105
  139.006 600813.4 25
  139.0183 1635407.4 69
  140.0264 1306389.4 55
  141.0342 368834.5 15
  143.0604 6599629 282
  144.0681 1674807.6 71
  145.0755 309565.8 13
  147.0678 737899.2 31
  150.0105 1727467.2 73
  151.0184 567304.8 24
  152.026 639826.1 27
  152.0617 702145.3 30
  153.034 649832.3 27
  154.0418 9019853 385
  163.0056 3267833.5 139
  164.0012 471923.9 20
  164.0615 252634.5 10
  165.0216 610140.1 26
  165.0698 6992153 298
  166.0779 1205167.8 51
  167.013 611348.1 26
  172.0628 566336.6 24
  177.0215 1620227.5 69
  178.0644 269217.8 11
  178.0785 291308.4 12
  179.073 596057.6 25
  180.0211 323404 13
  180.0806 3460884 147
  191.0729 1070592.4 45
  192.0807 5530716.5 236
  193.0886 23379436 999
  194.0965 2380346.5 101
  199.0315 357876.6 15
  204.0807 3479450.2 148
  206.0835 7592461.5 324
  207.0918 3077146.2 131
  214.0422 554743.2 23
  219.0918 347775.6 14
  220.0997 475416.5 20
  221.1074 2677177.2 114
  222.1151 1956847 83
  228.0574 505238.7 21
  239.037 730814.9 31
  240.0439 799858.8 34
  241.0523 6877623 293
//
