ACCESSION: MSBNK-Eawag-EQ00262608
RECORD_TITLE: Diazepam; LC-ESI-QFT; MS2; CE: 150%; 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 150 % (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: splash10-00ku-9700000000-1d5f6c5eb40831d60e7e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0151 C4H2+ 1 50.0151 0.03
  51.023 C4H3+ 1 51.0229 0.89
  53.0021 C3HO+ 1 53.0022 -1.04
  53.0386 C4H5+ 1 53.0386 0.18
  58.0287 C2H4NO+ 1 58.0287 -0.52
  62.0151 C5H2+ 1 62.0151 0.73
  63.0229 C5H3+ 1 63.0229 -0.24
  64.0307 C5H4+ 1 64.0308 -1.39
  65.0386 C5H5+ 1 65.0386 -0.01
  66.0464 C5H6+ 1 66.0464 0.65
  72.9839 C3H2Cl+ 1 72.984 -0.44
  74.0152 C6H2+ 1 74.0151 1.45
  75.0229 C6H3+ 1 75.0229 -0.28
  76.0181 C5H2N+ 1 76.0182 -0.89
  76.0307 C6H4+ 1 76.0308 -0.03
  77.0386 C6H5+ 1 77.0386 -0.1
  78.0338 C5H4N+ 1 78.0338 -0.46
  78.0465 C6H6+ 1 78.0464 0.87
  84.9839 C4H2Cl+ 1 84.984 -0.42
  88.0182 C6H2N+ 1 88.0182 0.33
  88.0307 C7H4+ 1 88.0308 -0.4
  89.0386 C7H5+ 1 89.0386 -0.1
  90.0464 C7H6+ 1 90.0464 0.35
  91.0542 C7H7+ 1 91.0542 0.13
  95.0491 C6H7O+ 1 95.0491 0.07
  96.9839 C5H2Cl+ 1 96.984 -0.12
  98.9996 C5H4Cl+ 1 98.9996 -0.02
  100.0182 C7H2N+ 1 100.0182 -0.24
  102.0339 C7H4N+ 1 102.0338 0.76
  104.0494 C7H6N+ 1 104.0495 -0.47
  105.0449 C6H5N2+ 1 105.0447 1.5
  112.0076 C6H5Cl+ 1 112.0074 1.13
  114.0339 C8H4N+ 1 114.0338 0.83
  115.0418 C8H5N+ 1 115.0417 1.67
  115.0543 C9H7+ 1 115.0542 0.78
  116.0494 C8H6N+ 1 116.0495 -0.4
  117.0573 C8H7N+ 1 117.0573 -0.03
  118.0288 C7H4NO+ 2 118.0287 0.15
  118.0651 C8H8N+ 1 118.0651 0.08
  122.9996 C7H4Cl+ 1 122.9996 -0.4
  125.0153 C7H6Cl+ 1 125.0153 0.04
  129.0099 C6H6ClO+ 1 129.0102 -2.47
  134.0599 C8H8NO+ 2 134.06 -0.72
  135.995 C7H3ClN+ 2 135.9949 0.98
  138.0104 C7H5ClN+ 2 138.0105 -0.65
  139.0056 C6H4ClN2+ 2 139.0058 -1.26
  139.0544 C11H7+ 1 139.0542 1.28
  140.0498 C10H6N+ 1 140.0495 1.97
  142.0524 C9H6N2+ 1 142.0525 -0.9
  143.0603 C9H7N2+ 1 143.0604 -0.76
  150.0464 C12H6+ 1 150.0464 -0.22
  152.0621 C12H8+ 1 152.0621 0.33
  153.0703 C12H9+ 1 153.0699 2.74
  154.0055 C7H5ClNO+ 1 154.0054 0.78
  163.0058 C8H4ClN2+ 2 163.0058 0.2
  163.0542 C13H7+ 1 163.0542 -0.25
  164.0009 C10N2O+ 1 164.0005 2.37
  164.0619 C13H8+ 1 164.0621 -0.97
  165.0699 C13H9+ 1 165.0699 -0.12
  166.065 C12H8N+ 1 166.0651 -0.73
  168.0566 C12H8O+ 2 168.057 -1.92
  169.0647 C12H9O+ 2 169.0648 -0.45
  176.0619 C14H8+ 1 176.0621 -1
  177.0573 C13H7N+ 1 177.0573 -0.01
  178.0651 C13H8N+ 1 178.0651 -0.34
  179.0599 C12H7N2+ 1 179.0604 -2.6
  179.0731 C13H9N+ 1 179.073 1.04
  180.0808 C13H10N+ 1 180.0808 0.29
  190.0653 C14H8N+ 1 190.0651 0.68
  191.0734 C14H9N+ 1 191.073 2.46
  192.0808 C14H10N+ 1 192.0808 0
  193.089 C14H11N+ 1 193.0886 2.32
  205.0759 C14H9N2+ 1 205.076 -0.53
  206.0837 C14H10N2+ 1 206.0838 -0.94
  211.0628 C10H12ClN2O+ 1 211.0633 -2.25
  213.0334 C16H5O+ 2 213.0335 -0.39
PK$NUM_PEAK: 76
PK$PEAK: m/z int. rel.int.
  50.0151 1421322.1 47
  51.023 3354831.5 111
  53.0021 387462.4 12
  53.0386 1528442.9 50
  58.0287 642730.9 21
  62.0151 1222854.9 40
  63.0229 8266005 273
  64.0307 654128.6 21
  65.0386 8784993 290
  66.0464 627216.8 20
  72.9839 3380457.5 111
  74.0152 862530.3 28
  75.0229 4472323.5 148
  76.0181 373106.4 12
  76.0307 371155.4 12
  77.0386 1660563.9 54
  78.0338 361366.7 11
  78.0465 888791.2 29
  84.9839 479098.1 15
  88.0182 357352.9 11
  88.0307 309124.7 10
  89.0386 30187166 999
  90.0464 7172122.5 237
  91.0542 10021864 331
  95.0491 4627009 153
  96.9839 397068.2 13
  98.9996 4526211.5 149
  100.0182 4767263 157
  102.0339 1241368.4 41
  104.0494 2332199.5 77
  105.0449 1336629.6 44
  112.0076 596637 19
  114.0339 564344.2 18
  115.0418 422290.5 13
  115.0543 1605617.8 53
  116.0494 3742144.5 123
  117.0573 4104986.8 135
  118.0288 1150287.9 38
  118.0651 3060550 101
  122.9996 1562648.4 51
  125.0153 1272227.5 42
  129.0099 774455.8 25
  134.0599 568753.1 18
  135.995 644403.4 21
  138.0104 1574635.5 52
  139.0056 887319.9 29
  139.0544 1801601.1 59
  140.0498 486624.2 16
  142.0524 609764.9 20
  143.0603 1255458.9 41
  150.0464 1376396.2 45
  152.0621 5414085 179
  153.0703 549062.8 18
  154.0055 354244.8 11
  163.0058 883898 29
  163.0542 3094603.2 102
  164.0009 1678025.9 55
  164.0619 1600476.4 52
  165.0699 10664831 352
  166.065 329401.4 10
  168.0566 1095771.9 36
  169.0647 2983936.5 98
  176.0619 1415833.6 46
  177.0573 2002262.4 66
  178.0651 4339319.5 143
  179.0599 771843.2 25
  179.0731 2682371.5 88
  180.0808 721812 23
  190.0653 1472335 48
  191.0734 1139409.4 37
  192.0808 524476.2 17
  193.089 347670.3 11
  205.0759 2954391.8 97
  206.0837 559947.5 18
  211.0628 489181.1 16
  213.0334 458334.6 15
//
