ACCESSION: MSBNK-Eawag-EA262601
RECORD_TITLE: Diazepam; LC-ESI-ITFT; MS2; CE: 35%; R=7500; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 2626

CH$NAME: Diazepam
CH$NAME: 7-chloranyl-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₆H₁₃ClN₂O
CH$EXACT_MASS: 284.0716
CH$SMILES: CN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C3=CC=CC=C3
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 CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 7500
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 10.1 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 285.0798
MS$FOCUSED_ION: PRECURSOR_M/Z 285.0789
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
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 1.3.1

PK$SPLASH: splash10-0a4i-0590000000-2c33d4fd40c36c20a4a6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  91.0544 C7H7+ 1 91.0542 2.12
  105.0335 C7H5O+ 2 105.0335 0.37
  147.0676 C9H9NO+ 1 147.0679 -1.74
  152.0266 C8H7ClN+ 1 152.0262 3.14
  154.0419 C8H9ClN+ 2 154.0418 0.37
  167.0131 C8H6ClNO+ 1 167.0132 -1.04
  172.0626 C10H8N2O+ 1 172.0631 -2.87
  180.0212 C9H7ClNO+ 1 180.0211 0.46
  182.0367 C9H9ClNO+ 1 182.0367 0.07
  193.0885 C14H11N+ 1 193.0886 -0.47
  204.0802 C15H10N+ 1 204.0808 -2.87
  207.0321 C10H8ClN2O+ 1 207.032 0.74
  220.0997 C15H12N2+ 1 220.0995 0.91
  221.1073 C15H13N2+ 1 221.1073 -0.29
  222.1152 C15H14N2+ 1 222.1151 0.14
  228.0575 C14H11ClN+ 1 228.0575 0.2
  230.0737 C14H13ClN+ 1 230.0731 2.77
  240.057 C15H11ClN+ 1 240.0575 -1.89
  241.053 C14H10ClN2+ 1 241.0527 1.23
  242.0603 C14H11ClN2+ 1 242.0605 -0.82
  243.0679 C14H12ClN2+ 1 243.0684 -2.03
  255.0686 C15H12ClN2+ 1 255.0684 0.97
  256.0768 C15H13ClN2+ 1 256.0762 2.43
  257.0842 C15H14ClN2+ 1 257.084 0.69
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  91.0544 8348.6 5
  105.0335 212394.6 127
  147.0676 21673.6 13
  152.0266 9805.6 5
  154.0419 739306.1 443
  167.0131 55950.9 33
  172.0626 16958.5 10
  180.0212 61506.1 36
  182.0367 476707.7 285
  193.0885 183152.2 109
  204.0802 11039.4 6
  207.0321 13342.6 8
  220.0997 28521.9 17
  221.1073 90138.2 54
  222.1152 588572.5 353
  228.0575 523158.4 313
  230.0737 10928.3 6
  240.057 9432.1 5
  241.053 13116.1 7
  242.0603 9234.7 5
  243.0679 9527.2 5
  255.0686 28316.8 16
  256.0768 15552.7 9
  257.0842 1665376.7 999
//