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MassBank Record: MSBNK-Eawag-EQ313856

Lorazepam; LC-ESI-QFT; MS2; CE: 90; R=35000; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-Eawag-EQ313856
RECORD_TITLE: Lorazepam; LC-ESI-QFT; MS2; CE: 90; R=35000; [M-H]-
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3138

CH$NAME: Lorazepam
CH$NAME: 2H-1,4-Benzodiazepin-2-one, 7-chloro-5-(2-chlorophenyl)-1,3-dihydro-3-hydroxy-
CH$NAME: 7-chloranyl-5-(2-chlorophenyl)-3-oxidanyl-1,3-dihydro-1,4-benzodiazepin-2-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C15H10Cl2N2O2
CH$EXACT_MASS: 320.01193
CH$SMILES: Clc3ccccc3C/2=N/C(O)C(=O)Nc1c\2cc(Cl)cc1
CH$IUPAC: InChI=1S/C15H10Cl2N2O2/c16-8-5-6-12-10(7-8)13(19-15(21)14(20)18-12)9-3-1-2-4-11(9)17/h1-7,15,21H,(H,18,20)
CH$LINK: CAS 846-49-1
CH$LINK: KEGG D00365
CH$LINK: PUBCHEM CID:3958
CH$LINK: INCHIKEY DIWRORZWFLOCLC-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 3821
CH$LINK: COMPTOX DTXSID7023225

AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
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 9.0 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 319.005
MS$FOCUSED_ION: PRECURSOR_M/Z 319.0047
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 1.9.6

PK$SPLASH: splash10-0udi-0900000000-4046d54b4dd9bf7968be
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0033 C4HO- 1 65.0033 -0.28
  65.9986 C3NO- 1 65.9985 0.35
  74.0038 C5N- 1 74.0036 2.13
  88.0194 C6H2N- 1 88.0193 1.22
  102.035 C7H4N- 1 102.0349 0.66
  116.0144 C7H2NO- 2 116.0142 1.58
  125.0143 C8HN2- 1 125.0145 -2.09
  143.0248 C8H3N2O- 1 143.0251 -2.28
  144.0091 C8H2NO2- 2 144.0091 -0.01
  146.025 C8H4NO2- 2 146.0248 1.56
  151.007 C7H4ClN2- 2 151.0068 0.8
  151.9909 C7H3ClNO- 3 151.9909 0.1
  164.0504 C12H6N- 1 164.0506 -0.81
  179.0017 C8H4ClN2O- 2 179.0018 -0.25
  191.0617 C13H7N2- 1 191.0615 1.04
  192.0455 C13H6NO- 2 192.0455 0.12
  218.0483 C14H6N2O- 1 218.0486 -1.24
  219.0557 C14H7N2O- 1 219.0564 -3
  228.0224 C13H7ClNO- 1 228.0222 1.03
  253.0176 C14H6ClN2O- 1 253.0174 0.62
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  65.0033 25016.1 14
  65.9986 218021 125
  74.0038 30806.1 17
  88.0194 74801.9 42
  102.035 1739360.6 999
  116.0144 406025.9 233
  125.0143 41888.5 24
  143.0248 29626.7 17
  144.0091 20531.3 11
  146.025 26300.5 15
  151.007 384406.1 220
  151.9909 466943.9 268
  164.0504 26940.9 15
  179.0017 421315.7 241
  191.0617 81721.6 46
  192.0455 37410.8 21
  218.0483 25508.2 14
  219.0557 71164.5 40
  228.0224 69531.5 39
  253.0176 225757.1 129
//

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