ACCESSION: MSBNK-Athens_Univ-AU151204
RECORD_TITLE: Lorazepam; LC-ESI-QTOF; MS2; CE: 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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 8.275 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$FOCUSED_ION: BASE_PEAK 278.1904
MS$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$SPLASH: splash10-004i-0290000000-b8e9370e737dfb875b32
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  118.0534 C7H6N2+ 2 118.0525 6.8
  128.0251 C6H7ClN+ 2 128.0262 -7.99
  130.0229 C6H7[37]ClN+ 1 130.0238 -6.22
  138.0097 C7H5ClN+ 3 138.0105 -6.14
  139.0127 C6[13]CH5ClN+ 1 139.0144 -12.45
  140.006 C7H5[37]ClN+ 1 140.0081 -14.69
  153.0198 C7H6ClN2+ 4 153.0214 -10.61
  155.0188 C7H6[37]ClN2+ 1 155.019 -1.15
  156.0202 C10H4O2+ 3 156.0206 -2.42
  163.0047 C2H9Cl2N2O2+ 4 163.0036 7.12
  164.005 C6H8Cl2N+ 2 164.0028 13.25
  165.0013 C2H9Cl[37]ClN2O2+ 1 165.0012 0.94
  166.0038 C6H8Cl[37]ClN+ 1 166.0004 20.27
  167.0711 C12H9N+ 1 167.073 -11.26
  168.002 C14+ 1 167.9995 15.3
  177.0556 C13H7N+ 1 177.0573 -9.68
  181.0158 C8H6ClN2O+ 3 181.0163 -2.86
  183.0114 C8H6[37]ClN2O+ 1 183.0139 -14
  193.075 C13H9N2+ 1 193.076 -5.38
  194.0826 C13H10N2+ 1 194.0838 -6.47
  195.0868 C12[13]CH10N2+ 1 195.0878 -4.82
  199.0288 C14H3N2+ 3 199.0291 -1.44
  205.0751 C14H9N2+ 1 205.076 -4.31
  206.0574 C14H8NO+ 2 206.06 -12.77
  206.0752 C15H10O+ 1 206.0726 12.78
  213.0341 C13H8ClN+ 1 213.034 0.74
  214.0404 C13H9ClN+ 1 214.0418 -6.4
  221.0707 C14H9N2O+ 1 221.0709 -1.18
  229.052 C13H10ClN2+ 1 229.0527 -3.28
  230.055 C12[13]CH10ClN2+ 1 230.0566 -7.13
  231.0495 C13H10[37]ClN2+ 1 231.0503 -3.66
  232.0506 C13H11ClNO+ 1 232.0524 -7.43
  239.0361 C14H8ClN2+ 1 239.0371 -4.17
  240.0401 C13[13]CH8ClN2+ 1 240.041 -3.66
  241.0309 C14H8[37]ClN2+ 1 241.0347 -15.65
  248.0036 C13H8Cl2N+ 1 248.0028 2.92
  249.9981 C13H8Cl[37]ClN+ 1 250.0004 -9.26
  257.0489 C14H10ClN2O+ 1 257.0476 4.91
  259.0409 C14H10[37]ClN2O+ 1 259.0452 -16.72
  263.0136 C13H9Cl2N2+ 1 263.0137 -0.43
  265.0099 C13H9Cl[37]ClN2+ 1 265.0113 -5.43
  265.0275 C13H11Cl2N2+ 1 265.0294 -7.05
  267.0259 C13H11Cl[37]ClN2+ 1 267.027 -4.17
  272.998 C14H7Cl2N2+ 1 272.9981 -0.42
  275.0133 C14H9Cl2N2+ 1 275.0137 -1.46
  276.0166 C13[13]CH9Cl2N2+ 1 276.0176 -3.76
  277.0102 C14H9Cl[37]ClN2+ 1 277.0113 -4.19
  278.0127 C14H10Cl2NO+ 1 278.0134 -2.33
  291.0078 C14H9Cl2N2O+ 1 291.0086 -2.89
  293.0056 C14H9Cl[37]ClN2O+ 1 293.0062 -2.07
  303.008 C15H9Cl2N2O+ 1 303.0086 -2.05
  305.0039 C15H9Cl[37]ClN2O+ 1 305.0062 -7.68
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
  118.0534 384 7
  128.0251 2432 49
  130.0229 436 8
  138.0097 9368 192
  139.0127 864 17
  140.006 2488 51
  153.0198 1652 33
  155.0188 452 9
  156.0202 500 10
  163.0047 8012 164
  164.005 1272 26
  165.0013 2364 48
  166.0038 1016 20
  167.0711 352 7
  168.002 308 6
  177.0556 712 14
  181.0158 1836 37
  183.0114 424 8
  193.075 616 12
  194.0826 9244 189
  195.0868 1700 34
  199.0288 300 6
  205.0751 1596 32
  206.0574 436 8
  206.0752 380 7
  213.0341 480 9
  214.0404 340 6
  221.0707 300 6
  229.052 48640 999
  230.055 6972 143
  231.0495 10832 222
  232.0506 1132 23
  239.0361 3996 82
  240.0401 616 12
  241.0309 2012 41
  248.0036 392 8
  249.9981 464 9
  257.0489 868 17
  259.0409 340 6
  263.0136 1036 21
  265.0099 816 16
  265.0275 752 15
  267.0259 504 10
  272.998 404 8
  275.0133 34044 699
  276.0166 6164 126
  277.0102 22188 455
  278.0127 2684 55
  291.0078 808 16
  293.0056 644 13
  303.008 1160 23
  305.0039 536 11
//