ACCESSION: MSBNK-Eawag-EQ00262604
RECORD_TITLE: Diazepam; LC-ESI-QFT; MS2; CE: 60%; 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 60 % (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: splash10-0fdo-0950000000-edbe986d245308ead220
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.0288 C2H4NO+ 1 58.0287 0.54
  91.0542 C7H7+ 1 91.0542 0.13
  95.0492 C6H7O+ 2 95.0491 0.71
  104.0496 C7H6N+ 1 104.0495 0.77
  105.0335 C7H5O+ 2 105.0335 0
  113.0152 C6H6Cl+ 1 113.0153 -0.59
  116.0495 C8H6N+ 1 116.0495 0.39
  117.0573 C8H7N+ 1 117.0573 0.17
  118.0652 C8H8N+ 1 118.0651 0.21
  119.073 C8H9N+ 1 119.073 0.82
  125.0154 C7H6Cl+ 1 125.0153 1.56
  126.0231 C7H7Cl+ 1 126.0231 0.13
  127.0312 C7H8Cl+ 1 127.0309 2.19
  131.0608 C8H7N2+ 1 131.0604 3.35
  138.0106 C7H5ClN+ 2 138.0105 0.45
  139.0184 C7H6ClN+ 2 139.0183 0.36
  140.0263 C7H7ClN+ 2 140.0262 0.92
  141.034 C7H8ClN+ 2 141.034 -0.14
  143.0603 C9H7N2+ 1 143.0604 -0.66
  144.0681 C9H8N2+ 1 144.0682 -0.84
  147.0678 C9H9NO+ 2 147.0679 -0.41
  150.0107 C8H5ClN+ 2 150.0105 1.17
  154.0418 C8H9ClN+ 2 154.0418 -0.27
  165.0702 C13H9+ 1 165.0699 2.19
  167.0132 C8H6ClNO+ 1 167.0132 -0.25
  172.063 C10H8N2O+ 1 172.0631 -0.54
  177.0213 C9H6ClN2+ 2 177.0214 -0.73
  179.0369 C9H8ClN2+ 2 179.0371 -0.61
  180.0208 C9H7ClNO+ 1 180.0211 -1.23
  180.0807 C13H10N+ 1 180.0808 -0.39
  182.0365 C9H9ClNO+ 1 182.0367 -1.1
  191.073 C14H9N+ 1 191.073 0.46
  192.0809 C14H10N+ 1 192.0808 0.72
  193.0886 C14H11N+ 1 193.0886 0.1
  194.0967 C14H12N+ 1 194.0964 1.23
  204.0809 C15H10N+ 1 204.0808 0.71
  206.0832 C14H10N2+ 1 206.0838 -3.24
  207.0914 C14H11N2+ 1 207.0917 -1.14
  216.0577 C13H11ClN+ 2 216.0575 1.1
  220.0993 C15H12N2+ 1 220.0995 -1
  221.1075 C15H13N2+ 1 221.1073 0.62
  222.1151 C15H14N2+ 1 222.1151 -0.19
  226.0421 C14H9ClN+ 1 226.0418 1.53
  227.0496 C14H10ClN+ 1 227.0496 -0.34
  228.0574 C14H11ClN+ 1 228.0575 -0.32
  230.073 C14H13ClN+ 1 230.0731 -0.28
  241.0525 C14H10ClN2+ 1 241.0527 -0.88
  242.0603 C14H11ClN2+ 1 242.0605 -1.11
  255.0683 C15H12ClN2+ 1 255.0684 -0.12
  257.0839 C15H14ClN2+ 1 257.084 -0.21
  285.079 C16H14ClN2O+ 1 285.0789 0.14
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
  58.0288 3146824.2 66
  91.0542 11548263 244
  95.0492 641084.2 13
  104.0496 1365223.4 28
  105.0335 3282211.2 69
  113.0152 984513.7 20
  116.0495 2346862 49
  117.0573 3932702.2 83
  118.0652 2398404.2 50
  119.073 1919640.1 40
  125.0154 2515668.2 53
  126.0231 553700.2 11
  127.0312 533108.2 11
  131.0608 966381.1 20
  138.0106 546238.9 11
  139.0184 708547.1 14
  140.0263 832220.9 17
  141.034 1821948.4 38
  143.0603 1278061.4 27
  144.0681 1120240 23
  147.0678 2617058.5 55
  150.0107 1349011.9 28
  154.0418 47275008 999
  165.0702 720941.6 15
  167.0132 5248974.5 110
  172.063 5336249.5 112
  177.0213 695267.5 14
  179.0369 5574276.5 117
  180.0208 3691788.8 78
  180.0807 572382.6 12
  182.0365 3112894.5 65
  191.073 611617.9 12
  192.0809 1323086.5 27
  193.0886 44711708 944
  194.0967 1357757.4 28
  204.0809 1586150 33
  206.0832 1278057.6 27
  207.0914 2149684 45
  216.0577 3066578 64
  220.0993 645000.1 13
  221.1075 4256011 89
  222.1151 28679834 606
  226.0421 1123284.9 23
  227.0496 3636948.2 76
  228.0574 14618984 308
  230.073 945014.4 19
  241.0525 7782549 164
  242.0603 1770017 37
  255.0683 3844604.2 81
  257.0839 8245808.5 174
  285.079 7871771.5 166
//
