ACCESSION: MSBNK-Eawag-EA262604
RECORD_TITLE: Diazepam; LC-ESI-ITFT; MS2; CE: 45%; 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 HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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$SPLASH: splash10-000i-0290000000-dfdaecb8b27bc1ad2c9e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.0286 C2H4NO+ 1 58.0287 -3.1
  91.0543 C7H7+ 1 91.0542 0.81
  105.0336 C7H5O+ 2 105.0335 0.66
  147.0679 C9H9NO+ 2 147.0679 -0.04
  150.0111 C8H5ClN+ 1 150.0105 3.84
  154.0417 C8H9ClN+ 2 154.0418 -0.48
  167.0135 C8H6ClNO+ 1 167.0132 1.72
  172.0629 C10H8N2O+ 1 172.0631 -1.01
  179.037 C9H8ClN2+ 2 179.0371 -0.35
  180.0209 C9H7ClNO+ 1 180.0211 -0.71
  182.0367 C9H9ClNO+ 1 182.0367 -0.32
  193.0885 C14H11N+ 1 193.0886 -0.52
  207.0321 C10H8ClN2O+ 1 207.032 0.59
  216.0567 C16H8O+ 2 216.057 -1.14
  221.1071 C15H13N2+ 1 221.1073 -0.84
  222.1151 C15H14N2+ 1 222.1151 -0.22
  227.0488 C14H10ClN+ 1 227.0496 -3.74
  228.0574 C14H11ClN+ 1 228.0575 -0.02
  230.0724 C14H13ClN+ 1 230.0731 -3.28
  241.0525 C14H10ClN2+ 1 241.0527 -0.84
  242.0601 C14H11ClN2+ 1 242.0605 -1.64
  243.0677 C14H12ClN2+ 1 243.0684 -2.85
  255.0677 C15H12ClN2+ 1 255.0684 -2.56
  257.0839 C15H14ClN2+ 1 257.084 -0.52
  285.079 C16H14ClN2O+ 1 285.0789 0.33
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  58.0286 4552.6 2
  91.0543 21804 11
  105.0336 45788 24
  147.0679 5982.7 3
  150.0111 3699.5 1
  154.0417 288824.5 153
  167.0135 16697.7 8
  172.0629 25932.7 13
  179.037 25337.8 13
  180.0209 27415.5 14
  182.0367 90950.8 48
  193.0885 95044.2 50
  207.0321 9061.8 4
  216.0567 6931.4 3
  221.1071 15159.5 8
  222.1151 171173.1 90
  227.0488 15209.9 8
  228.0574 197207.8 104
  230.0724 9295.5 4
  241.0525 21025.5 11
  242.0601 8406.7 4
  243.0677 6231.3 3
  255.0677 21803.9 11
  257.0839 350742.1 185
  285.079 1884267.1 999
//