ACCESSION: MSBNK-Athens_Univ-AU151205
RECORD_TITLE: Lorazepam; LC-ESI-QTOF; MS2; CE: 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$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 8.273 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$FOCUSED_ION: BASE_PEAK 278.1903
MS$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$SPLASH: splash10-004i-0890000000-b9d5ba964ed5f851808a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  118.0522 C7H6N2+ 3 118.0525 -2.6
  126.0098 C9H2O+ 3 126.01 -2.04
  127.0168 Cl2H11NO2+ 3 127.0161 5.35
  128.0249 C9H4O+ 2 128.0257 -6.28
  135.9944 C10O+ 3 135.9944 0.18
  138.0099 C7H5ClN+ 3 138.0105 -4.12
  139.0134 C6[13]CH5ClN+ 1 139.0144 -7.38
  140.0062 C7H5[37]ClN+ 1 140.0081 -13.94
  150.0476 C12H6+ 2 150.0464 8.09
  151.0032 CH9Cl2N2O2+ 3 151.0036 -2.13
  153.02 C7H6ClN2+ 4 153.0214 -9.1
  154.0049 C10H2O2+ 3 154.0049 -0.23
  155.0189 C7H6[37]ClN2+ 1 155.019 -0.78
  163.0048 C8H4ClN2+ 4 163.0058 -5.73
  164.0002 C9H5ClO+ 3 164.0023 -13.21
  165.002 C8H4[37]ClN2+ 1 165.0034 -7.9
  165.9996 C9H5[37]ClO+ 1 165.9999 -2.27
  166.0642 C12H8N+ 1 166.0651 -5.72
  167.0725 C12H9N+ 1 167.073 -2.58
  168.0675 C11H8N2+ 1 168.0682 -4.38
  168.0777 C11[13]CH9N+ 1 168.0769 5.18
  177.0559 C13H7N+ 1 177.0573 -7.84
  178.0618 C12[13]CH7N+ 1 178.0612 3.35
  178.999 C11HNO2+ 3 179.0002 -6.83
  179.071 C13H9N+ 1 179.073 -11.07
  181.0149 C8H6ClN2O+ 3 181.0163 -7.88
  183.0134 C8H6[37]ClN2O+ 1 183.0139 -2.74
  186.0224 C12H7Cl+ 3 186.0231 -3.86
  192.0665 C13H8N2+ 1 192.0682 -8.91
  193.0755 C13H9N2+ 1 193.076 -2.97
  194.0831 C13H10N2+ 1 194.0838 -3.96
  195.086 C12[13]CH10N2+ 1 195.0878 -8.81
  199.0267 C8H8ClN2O2+ 3 199.0269 -0.86
  204.0543 C15H8O+ 2 204.057 -12.87
  204.0675 C14H8N2+ 1 204.0682 -3.22
  205.0752 C14H9N2+ 1 205.076 -4.16
  206.0627 C11H11ClN2+ 2 206.0605 10.61
  206.0758 C13[13]CH9N2+ 1 206.0799 -20.18
  212.0278 C13H7ClN+ 1 212.0262 7.7
  213.0335 C13H8ClN+ 1 213.034 -2.16
  214.0417 C13H9ClN+ 1 214.0418 -0.58
  215.0296 C13H8[37]ClN+ 1 215.0316 -9.24
  221.0717 C14H9N2O+ 1 221.0709 3.63
  228.0464 C13H9ClN2+ 1 228.0449 6.75
  229.0523 C13H10ClN2+ 1 229.0527 -1.9
  230.0551 C12[13]CH10ClN2+ 1 230.0566 -6.59
  231.0496 C13H10[37]ClN2+ 1 231.0503 -3.25
  232.0544 C13H11ClNO+ 1 232.0524 8.85
  239.0368 C14H8ClN2+ 1 239.0371 -1.17
  240.04 C13[13]CH8ClN2+ 1 240.041 -3.92
  241.0337 C14H8[37]ClN2+ 1 241.0347 -3.88
  242.0385 C14H9ClNO+ 1 242.0367 7.21
  248.002 C13H8Cl2N+ 1 248.0028 -3.31
  257.0449 C14H10ClN2O+ 1 257.0476 -10.57
  259.0483 C14H10[37]ClN2O+ 1 259.0452 11.75
  263.0133 C13H9Cl2N2+ 1 263.0137 -1.55
  265.0108 C13H9Cl[37]ClN2+ 1 265.0113 -2.07
  273.0001 C14H7Cl2N2+ 1 272.9981 7.29
  275.0139 C14H9Cl2N2+ 1 275.0137 0.74
  276.0161 C13[13]CH9Cl2N2+ 1 276.0176 -5.46
  277.0108 C14H9Cl[37]ClN2+ 1 277.0113 -2.05
  278.0144 C14H10Cl2NO+ 1 278.0134 3.45
  291.0089 C14H9Cl2N2O+ 1 291.0086 0.8
  293.0067 C14H9Cl[37]ClN2O+ 1 293.0062 1.54
PK$NUM_PEAK: 64
PK$PEAK: m/z int. rel.int.
  118.0522 1048 36
  126.0098 316 10
  127.0168 308 10
  128.0249 1060 36
  135.9944 652 22
  138.0099 9516 329
  139.0134 764 26
  140.0062 3040 105
  150.0476 328 11
  151.0032 380 13
  153.02 1812 62
  154.0049 628 21
  155.0189 640 22
  163.0048 11272 389
  164.0002 3836 132
  165.002 2128 73
  165.9996 924 31
  166.0642 1396 48
  167.0725 1208 41
  168.0675 668 23
  168.0777 308 10
  177.0559 3240 112
  178.0618 844 29
  178.999 352 12
  179.071 376 13
  181.0149 2764 95
  183.0134 516 17
  186.0224 696 24
  192.0665 460 15
  193.0755 3456 119
  194.0831 22884 791
  195.086 3232 111
  199.0267 696 24
  204.0543 416 14
  204.0675 992 34
  205.0752 3372 116
  206.0627 616 21
  206.0758 520 17
  212.0278 360 12
  213.0335 996 34
  214.0417 484 16
  215.0296 356 12
  221.0717 732 25
  228.0464 804 27
  229.0523 28876 999
  230.0551 3796 131
  231.0496 7696 266
  232.0544 652 22
  239.0368 6876 237
  240.04 1080 37
  241.0337 1708 59
  242.0385 364 12
  248.002 412 14
  257.0449 556 19
  259.0483 312 10
  263.0133 2012 69
  265.0108 928 32
  273.0001 484 16
  275.0139 11224 388
  276.0161 2208 76
  277.0108 7252 250
  278.0144 864 29
  291.0089 704 24
  293.0067 536 18
//