ACCESSION: MSBNK-Athens_Univ-AU151203
RECORD_TITLE: Lorazepam; LC-ESI-QTOF; MS2; CE: 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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 8.274 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$FOCUSED_ION: BASE_PEAK 278.1898
MS$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$SPLASH: splash10-004i-0090000000-c3520cf0bd02afbf127b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  128.0252 C6H7ClN+ 2 128.0262 -7.61
  130.0226 C6H7[37]ClN+ 1 130.0238 -9.01
  138.0093 C10H2O+ 3 138.01 -5.41
  139.0127 C9[13]CH2O+ 1 139.0139 -8.68
  140.0063 C4H8Cl2N+ 1 140.0028 24.57
  153.0217 C7H6ClN2+ 4 153.0214 2.08
  155.0183 C7H6[37]ClN2+ 1 155.019 -4.75
  156.0207 C10H4O2+ 3 156.0206 0.5
  163.0045 C2H9Cl2N2O2+ 4 163.0036 5.86
  164.9998 C2H9Cl[37]ClN2O2+ 1 165.0012 -8.07
  166.0049 C11H2O2+ 3 166.0049 0.04
  181.0142 C11H3NO2+ 3 181.0158 -9.17
  194.082 C13H10N2+ 1 194.0838 -9.58
  205.0758 C14H9N2+ 1 205.076 -1.09
  214.0421 C13H9ClN+ 1 214.0418 1.45
  229.0519 C13H10ClN2+ 1 229.0527 -3.6
  230.055 C12[13]CH10ClN2+ 1 230.0566 -7
  231.0483 C13H10[37]ClN2+ 1 231.0503 -8.68
  232.0525 C13H11ClNO+ 1 232.0524 0.64
  239.035 C14H8ClN2+ 1 239.0371 -8.61
  240.037 C15H9ClO+ 1 240.0336 14.08
  241.0273 C14H8ClNO+ 2 241.0289 -6.44
  250.0162 C13H10Cl2N+ 1 250.0185 -9.13
  252.0131 C13H10Cl2O+ 2 252.0103 11.06
  257.0464 C14H10ClN2O+ 1 257.0476 -4.79
  263.0134 C13H9Cl2N2+ 1 263.0137 -1.12
  265.0065 C13H9Cl[37]ClN2+ 1 265.0113 -18.32
  265.0285 C13H11Cl2N2+ 1 265.0294 -3.46
  266.0331 C12[13]CH11Cl2N2+ 1 266.0333 -0.71
  267.0267 C13H11Cl[37]ClN2+ 1 267.027 -0.94
  275.013 C14H9Cl2N2+ 1 275.0137 -2.6
  276.0159 C13[13]CH9Cl2N2+ 1 276.0176 -6.19
  277.0103 C14H9Cl[37]ClN2+ 1 277.0113 -3.66
  278.0131 C14H10Cl2NO+ 1 278.0134 -1.1
  279.0053 C13H9Cl2N2O+ 1 279.0086 -11.95
  291.0087 C14H9Cl2N2O+ 1 291.0086 0.13
  292.0169 C14H10Cl2N2O+ 1 292.0165 1.58
  293.0066 C14H9Cl[37]ClN2O+ 1 293.0062 1.2
  294.0112 C14H10Cl[37]ClN2O+ 1 294.0141 -9.65
  295.0169 C14H11Cl2NO2+ 1 295.0161 2.58
  303.0077 C15H9Cl2N2O+ 1 303.0086 -3.24
  304.0105 C14[13]CH9Cl2N2O+ 1 304.0125 -6.75
  305.0045 C15H9Cl[37]ClN2O+ 1 305.0062 -5.57
  306.0097 C15H10Cl2NO2+ 1 306.0083 4.64
  321.0197 C15H11Cl2N2O2+ 1 321.0192 1.39
  323.0148 C15H11Cl[37]ClN2O2+ 1 323.0168 -6.09
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  128.0252 1568 26
  130.0226 308 5
  138.0093 4252 71
  139.0127 604 10
  140.0063 688 11
  153.0217 1100 18
  155.0183 424 7
  156.0207 684 11
  163.0045 1876 31
  164.9998 552 9
  166.0049 1088 18
  181.0142 516 8
  194.082 1280 21
  205.0758 324 5
  214.0421 444 7
  229.0519 35176 588
  230.055 5800 97
  231.0483 8940 149
  232.0525 556 9
  239.035 732 12
  240.037 316 5
  241.0273 1032 17
  250.0162 388 6
  252.0131 376 6
  257.0464 1264 21
  263.0134 416 6
  265.0065 368 6
  265.0285 5928 99
  266.0331 976 16
  267.0267 3824 63
  275.013 59720 999
  276.0159 10728 179
  277.0103 34092 570
  278.0131 3892 65
  279.0053 424 7
  291.0087 656 10
  292.0169 752 12
  293.0066 556 9
  294.0112 660 11
  295.0169 304 5
  303.0077 9288 155
  304.0105 1332 22
  305.0045 5932 99
  306.0097 696 11
  321.0197 624 10
  323.0148 496 8
//