ACCESSION: MSBNK-Eawag-EQ00262609
RECORD_TITLE: Diazepam; LC-ESI-QFT; MS2; CE: 180%; 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 180 % (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: splash10-01p9-9500000000-bc0525a6569622f81bac
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0151 C4H2+ 1 50.0151 0.19
  51.0229 C4H3+ 1 51.0229 0
  53.0022 C3HO+ 1 53.0022 -0.68
  53.0386 C4H5+ 1 53.0386 0.25
  58.0287 C2H4NO+ 1 58.0287 -0.65
  62.0151 C5H2+ 1 62.0151 -0.44
  63.0229 C5H3+ 1 63.0229 -0.42
  64.0308 C5H4+ 1 64.0308 0.87
  65.0386 C5H5+ 1 65.0386 -0.25
  66.0463 C5H6+ 1 66.0464 -1.2
  72.984 C3H2Cl+ 1 72.984 -0.02
  74.015 C6H2+ 1 74.0151 -0.72
  75.0229 C6H3+ 1 75.0229 -0.89
  76.0182 C5H2N+ 1 76.0182 -0.19
  76.0307 C6H4+ 1 76.0308 -0.83
  77.0386 C6H5+ 1 77.0386 0.49
  78.0464 C6H6+ 1 78.0464 -0.3
  84.9839 C4H2Cl+ 1 84.984 -0.24
  88.0183 C6H2N+ 1 88.0182 1.54
  88.0308 C7H4+ 1 88.0308 0.21
  89.0385 C7H5+ 1 89.0386 -0.36
  90.0464 C7H6+ 1 90.0464 0.44
  91.0542 C7H7+ 1 91.0542 -0.12
  95.0492 C6H7O+ 2 95.0491 0.15
  96.984 C5H2Cl+ 1 96.984 0.35
  98.9997 C5H4Cl+ 1 98.9996 0.82
  100.0181 C7H2N+ 1 100.0182 -0.4
  104.0495 C7H6N+ 1 104.0495 -0.03
  105.0447 C6H5N2+ 1 105.0447 -0.46
  115.0542 C9H7+ 1 115.0542 -0.54
  116.0495 C8H6N+ 1 116.0495 -0.07
  117.0573 C8H7N+ 1 117.0573 -0.23
  118.0287 C7H4NO+ 2 118.0287 -0.04
  118.0655 C8H8N+ 1 118.0651 3.05
  122.9997 C7H4Cl+ 1 122.9996 1.02
  129.0101 C6H6ClO+ 1 129.0102 -0.81
  138.0105 C7H5ClN+ 2 138.0105 0.12
  139.006 C6H4ClN2+ 2 139.0058 1.48
  139.0542 C11H7+ 1 139.0542 -0.48
  140.0496 C10H6N+ 1 140.0495 1.2
  142.0526 C9H6N2+ 1 142.0525 0.61
  150.0465 C12H6+ 1 150.0464 0.59
  151.0546 C12H7+ 1 151.0542 2.53
  152.062 C12H8+ 1 152.0621 -0.48
  153.0576 C11H7N+ 1 153.0573 1.66
  163.0541 C13H7+ 1 163.0542 -0.9
  164.0013 C10N2O+ 1 164.0005 4.6
  164.0492 C12H6N+ 1 164.0495 -1.7
  164.062 C13H8+ 1 164.0621 -0.23
  165.0699 C13H9+ 1 165.0699 0.07
  168.0567 C12H8O+ 2 168.057 -1.56
  169.0647 C12H9O+ 2 169.0648 -0.72
  176.0617 C14H8+ 1 176.0621 -2.04
  177.0573 C13H7N+ 1 177.0573 0.08
  178.0649 C13H8N+ 1 178.0651 -1.54
  179.0599 C12H7N2+ 1 179.0604 -2.52
  179.0738 C13H9N+ 1 179.073 4.62
  190.0654 C14H8N+ 1 190.0651 1.49
  191.0727 C14H9N+ 1 191.073 -1.14
  205.0763 C14H9N2+ 1 205.076 1.19
PK$NUM_PEAK: 60
PK$PEAK: m/z int. rel.int.
  50.0151 3538235.2 140
  51.0229 5422162 215
  53.0022 464249 18
  53.0386 1270435.9 50
  58.0287 316287 12
  62.0151 2776208.2 110
  63.0229 12708573 505
  64.0308 912526 36
  65.0386 6651341 264
  66.0463 538781.3 21
  72.984 4309972 171
  74.015 3191758 126
  75.0229 6526041 259
  76.0182 927523.8 36
  76.0307 616838.2 24
  77.0386 1664894.5 66
  78.0464 435793.8 17
  84.9839 509858.2 20
  88.0183 374958.7 14
  88.0308 653515.1 25
  89.0385 25132316 999
  90.0464 3017698 119
  91.0542 5536051.5 220
  95.0492 3935516.5 156
  96.984 460798.9 18
  98.9997 2000645.5 79
  100.0181 5916686.5 235
  104.0495 947032.1 37
  105.0447 1042166.4 41
  115.0542 3102770.8 123
  116.0495 1814486.9 72
  117.0573 1618038.9 64
  118.0287 684472.2 27
  118.0655 770422.1 30
  122.9997 561964.1 22
  129.0101 346484.2 13
  138.0105 469416 18
  139.006 676777.2 26
  139.0542 2488517.8 98
  140.0496 726472.9 28
  142.0526 391576.5 15
  150.0465 3468833.5 137
  151.0546 440362.1 17
  152.062 4148883.2 164
  153.0576 618527 24
  163.0541 4811746 191
  164.0013 513602 20
  164.0492 629457.7 25
  164.062 1387446 55
  165.0699 3424099.2 136
  168.0567 717243.1 28
  169.0647 4201032.5 166
  176.0617 896495.2 35
  177.0573 2893883.5 115
  178.0649 3195903.8 127
  179.0599 861994.3 34
  179.0738 526581.1 20
  190.0654 991257.1 39
  191.0727 395172.1 15
  205.0763 705091.2 28
//
