ACCESSION: MSBNK-UFZ-WANA016213D9F1PH
RECORD_TITLE: Diazepam; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+
DATE: 2023.08.12
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)

CH$NAME: Diazepam
CH$NAME: 7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₆H₁₃ClN₂O
CH$EXACT_MASS: 284.071640716
CH$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$LINK: CHEMSPIDER 2908
CH$LINK: COMPTOX DTXSID4020406

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-300
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 10.925 min

MS$FOCUSED_ION: BASE_PEAK 372.2332
MS$FOCUSED_ION: PRECURSOR_M/Z 285.0789
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 32794984
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 3.11.2

PK$SPLASH: splash10-000i-0490000000-996941e4dc061fb33d8b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.0285 C2H4NO+ 1 58.0287 -3.75
  91.0542 C7H7+ 1 91.0542 -0.13
  104.0494 C7H6N+ 1 104.0495 -0.7
  105.0335 C7H5O+ 2 105.0335 -0.05
  116.0495 C8H6N+ 1 116.0495 0.14
  117.0571 C8H7N+ 1 117.0573 -1.68
  118.065 C8H8N+ 1 118.0651 -1.47
  141.034 C7H8ClN+ 2 141.034 0.15
  144.044 C9H6NO+ 1 144.0444 -3.02
  147.0679 C9H9NO+ 2 147.0679 -0.06
  150.0106 C8H5ClN+ 2 150.0105 0.42
  152.0262 C8H7ClN+ 2 152.0262 0
  154.0418 C8H9ClN+ 2 154.0418 0.08
  164.0262 C9H7ClN+ 2 164.0262 0.01
  167.0133 C8H6ClNO+ 1 167.0132 0.14
  172.0631 C10H8N2O+ 1 172.0631 -0.13
  179.0371 C9H8ClN2+ 2 179.0371 0.16
  180.0211 C9H7ClNO+ 1 180.0211 0.03
  182.0367 C9H9ClNO+ 1 182.0367 -0.12
  193.0886 C14H11N+ 1 193.0886 0.16
  204.081 C15H10N+ 1 204.0808 0.94
  205.0887 C15H11N+ 1 205.0886 0.35
  207.0318 C10H8ClN2O+ 1 207.032 -0.72
  216.0575 C13H11ClN+ 2 216.0575 0.41
  220.0997 C15H12N2+ 1 220.0995 0.84
  221.0837 C15H11NO+ 2 221.0835 0.66
  221.1073 C15H13N2+ 1 221.1073 0.09
  222.1152 C15H14N2+ 1 222.1151 0.3
  226.0421 C14H9ClN+ 1 226.0418 1.15
  227.0497 C14H10ClN+ 1 227.0496 0.41
  228.0575 C14H11ClN+ 1 228.0575 0.08
  230.0731 C14H13ClN+ 1 230.0731 -0.1
  240.0577 C15H11ClN+ 1 240.0575 0.93
  241.0527 C14H10ClN2+ 1 241.0527 0.19
  242.061 C14H11ClN2+ 1 242.0605 1.77
  243.0691 C14H12ClN2+ 1 243.0684 2.9
  255.0684 C15H12ClN2+ 1 255.0684 0.22
  256.0769 C15H13ClN2+ 1 256.0762 2.84
  257.084 C15H14ClN2+ 1 257.084 -0.07
  285.0789 C16H14ClN2O+ 1 285.0789 -0.09
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  58.0285 14413.9 5
  91.0542 99717.1 39
  104.0494 12427 4
  105.0335 131021.3 52
  116.0495 18175 7
  117.0571 12007.3 4
  118.065 5580.9 2
  141.034 18566.3 7
  144.044 11880.8 4
  147.0679 29792.7 11
  150.0106 11997.2 4
  152.0262 17156.6 6
  154.0418 964054.3 382
  164.0262 7277.3 2
  167.0133 55863.5 22
  172.0631 88141.5 34
  179.0371 70129.2 27
  180.0211 81468.8 32
  182.0367 215022 85
  193.0886 399326.2 158
  204.081 10536.4 4
  205.0887 8765.9 3
  207.0318 25468.6 10
  216.0575 35054.9 13
  220.0997 8622.6 3
  221.0837 6602.2 2
  221.1073 48391 19
  222.1152 508425.4 201
  226.0421 13623.2 5
  227.0497 35682.2 14
  228.0575 567102.2 225
  230.0731 35068.8 13
  240.0577 11931.3 4
  241.0527 70107.9 27
  242.061 22907.5 9
  243.0691 12202.9 4
  255.0684 54973.2 21
  256.0769 12004.7 4
  257.084 810289.3 321
  285.0789 2516848.2 999
//