ACCESSION: MSBNK-Athens_Univ-AU151202
RECORD_TITLE: Lorazepam; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
DATE: 2019.05.30
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1512

CH$NAME: Lorazepam
CH$NAME: 7-chloro-5-(2-chlorophenyl)-3-hydroxy-1,3-dihydro-1,4-benzodiazepin-2-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₅H₁₀Cl₂N₂O₂
CH$EXACT_MASS: 320.0119329
CH$SMILES: OC1N=C(C2=CC=CC=C2Cl)C2=C(NC1=O)C=CC(Cl)=C2
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$LINK: CHEBI 6539
CH$LINK: KEGG D00365
CH$LINK: PUBCHEM CID:3958
CH$LINK: INCHIKEY DIWRORZWFLOCLC-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 3821
CH$LINK: COMPTOX DTXSID7023225

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.299 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 278.1894
MS$FOCUSED_ION: PRECURSOR_M/Z 321.0192
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-004i-0089000000-efecc71092e6c031ccbf
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  138.0094 C10H2O+ 3 138.01 -4.53
  156.0207 C10H4O2+ 3 156.0206 0.5
  166.0041 C11H2O2+ 3 166.0049 -5.01
  229.0521 C13H10ClN2+ 1 229.0527 -2.81
  230.054 C12[13]CH10ClN2+ 1 230.0566 -11.5
  231.0487 C13H10[37]ClN2+ 1 231.0503 -7.11
  232.0516 C13H11ClNO+ 1 232.0524 -3.27
  250.0165 C13H10Cl2N+ 1 250.0185 -8.06
  252.0147 C13H10Cl[37]ClN+ 1 252.0161 -5.44
  265.0279 C13H11Cl2N2+ 1 265.0294 -5.59
  266.0304 C12[13]CH11Cl2N2+ 1 266.0333 -10.75
  267.0248 C13H11Cl[37]ClN2+ 1 267.027 -8.26
  275.0133 C14H9Cl2N2+ 1 275.0137 -1.51
  276.0167 C13[13]CH9Cl2N2+ 1 276.0176 -3.48
  277.0103 C14H9Cl[37]ClN2+ 1 277.0113 -3.68
  277.9927 C14H8Cl2O2+ 2 277.9896 11.34
  278.0124 C14H10Cl2NO+ 1 278.0134 -3.73
  292.0152 C14H10Cl2N2O+ 1 292.0165 -4.37
  294.0159 C14H10Cl[37]ClN2O+ 1 294.0141 6.24
  303.0081 C15H9Cl2N2O+ 1 303.0086 -1.96
  304.0111 C14[13]CH9Cl2N2O+ 1 304.0125 -4.76
  305.0055 C15H9Cl[37]ClN2O+ 1 305.0062 -2.53
  306.008 C15H10Cl2NO2+ 1 306.0083 -0.97
  321.018 C15H11Cl2N2O2+ 1 321.0192 -3.77
  322.0214 C14[13]CH11Cl2N2O2+ 1 322.0231 -5.44
  323.0163 C15H11Cl[37]ClN2O2+ 1 323.0168 -1.69
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  138.0094 620 16
  156.0207 360 9
  166.0041 728 19
  229.0521 4848 130
  230.054 876 23
  231.0487 1360 36
  232.0516 384 10
  250.0165 444 11
  252.0147 500 13
  265.0279 4280 115
  266.0304 648 17
  267.0248 2620 70
  275.0133 37104 999
  276.0167 6604 177
  277.0103 22788 613
  277.9927 412 11
  278.0124 2300 61
  292.0152 508 13
  294.0159 324 8
  303.0081 29344 790
  304.0111 5416 145
  305.0055 19308 519
  306.008 2208 59
  321.018 19512 525
  322.0214 4052 109
  323.0163 13316 358
//