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MassBank Record: MSBNK-Eawag-EQ313805

Lorazepam; LC-ESI-QFT; MS2; CE: 75; R=35000; [M+H]+

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

ACCESSION: MSBNK-Eawag-EQ313805
RECORD_TITLE: Lorazepam; LC-ESI-QFT; MS2; CE: 75; 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 POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$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 8.9 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 321.0195
MS$FOCUSED_ION: PRECURSOR_M/Z 321.0192
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$SPLASH: splash10-004i-0690000000-5a4728cb7e2473fc6b3c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0386 C5H5+ 1 65.0386 -0.1
  66.0464 C5H6+ 1 66.0464 -0.48
  75.0228 C6H3+ 1 75.0229 -1.95
  76.0181 C5H2N+ 1 76.0182 -1.26
  77.0384 C6H5+ 1 77.0386 -1.64
  78.0338 C5H4N+ 1 78.0338 -0.2
  86.9995 C4H4Cl+ 1 86.9996 -1.54
  90.0339 C6H4N+ 1 90.0338 0.38
  92.0494 C6H6N+ 1 92.0495 -1.26
  93.0572 C6H7N+ 1 93.0573 -0.76
  95.049 C6H7O+ 1 95.0491 -0.96
  98.9997 C5H4Cl+ 1 98.9996 0.56
  100.0181 C7H2N+ 1 100.0182 -1.25
  102.0336 C7H4N+ 1 102.0338 -1.92
  105.0447 C6H5N2+ 1 105.0447 -0.42
  110.9994 C6H4Cl+ 1 110.9996 -2.2
  113.0151 C6H6Cl+ 1 113.0153 -1.54
  117.0446 C7H5N2+ 1 117.0447 -1.41
  118.0524 C7H6N2+ 1 118.0525 -1.27
  120.0443 C7H6NO+ 2 120.0444 -0.83
  126.0103 C6H5ClN+ 2 126.0105 -1.3
  127.0179 C9H3O+ 2 127.0178 0.7
  128.0261 C6H7ClN+ 2 128.0262 -0.73
  129.01 C6H6ClO+ 2 129.0102 -1
  130.0399 C7H4N3+ 1 130.04 -0.33
  135.9947 C7H3ClN+ 2 135.9949 -1.42
  138.0104 C7H5ClN+ 2 138.0105 -0.39
  139.0057 C6H4ClN2+ 2 139.0058 -0.45
  145.0509 C7H5N4+ 1 145.0509 0.12
  151.0059 C7H4ClN2+ 2 151.0058 0.85
  152.0137 C7H5ClN2+ 2 152.0136 0.68
  153.0214 C7H6ClN2+ 2 153.0214 -0.34
  154.0054 C7H5ClNO+ 3 154.0054 0.21
  156.021 C7H7ClNO+ 3 156.0211 -0.18
  163.0057 C8H4ClN2+ 2 163.0058 -0.44
  164.0009 C10N2O+ 1 164.0005 2.29
  166.0053 C8H5ClNO+ 3 166.0054 -0.83
  166.0651 C12H8N+ 1 166.0651 -0.15
  167.0728 C12H9N+ 1 167.073 -0.72
  177.0572 C13H7N+ 1 177.0573 -0.57
  178.065 C13H8N+ 1 178.0651 -0.76
  179.0006 C8H4ClN2O+ 2 179.0007 -0.49
  181.0163 C8H6ClN2O+ 2 181.0163 -0.37
  186.023 C12H7Cl+ 1 186.0231 -0.21
  192.0683 C13H8N2+ 1 192.0682 0.73
  193.0761 C13H9N2+ 1 193.076 0.39
  194.0838 C13H10N2+ 1 194.0838 -0.26
  195.092 C13H11N2+ 1 195.0917 1.56
  203.0601 C14H7N2+ 1 203.0604 -1.25
  204.0682 C14H8N2+ 1 204.0682 0.05
  205.0761 C14H9N2+ 1 205.076 0.22
  206.0597 C14H8NO+ 2 206.06 -1.6
  212.0259 C13H7ClN+ 1 212.0262 -1.38
  213.0337 C13H8ClN+ 1 213.034 -1.17
  214.042 C13H9ClN+ 1 214.0418 0.73
  221.0708 C14H9N2O+ 1 221.0709 -0.86
  228.0447 C13H9ClN2+ 1 228.0449 -0.91
  229.0527 C13H10ClN2+ 1 229.0527 0.16
  230.0362 C13H9ClNO+ 1 230.0367 -2.12
  239.037 C14H8ClN2+ 1 239.0371 -0.3
  240.0449 C14H9ClN2+ 1 240.0449 -0.03
  241.0288 C14H8ClNO+ 2 241.0289 -0.43
  248.003 C13H8Cl2N+ 1 248.0028 0.76
  255.032 C14H8ClN2O+ 1 255.032 0.13
  257.0477 C14H10ClN2O+ 1 257.0476 0.24
  263.0137 C13H9Cl2N2+ 1 263.0137 0
  272.9978 C14H7Cl2N2+ 1 272.9981 -0.92
  275.0137 C14H9Cl2N2+ 1 275.0137 0
  275.9974 C14H8Cl2NO+ 1 275.9977 -1.29
  291.0086 C14H9Cl2N2O+ 1 291.0086 -0.05
  303.0082 C15H9Cl2N2O+ 1 303.0086 -1.53
PK$NUM_PEAK: 71
PK$PEAK: m/z int. rel.int.
  65.0386 209424.2 1
  66.0464 640128.8 3
  75.0228 1365146.8 7
  76.0181 173738.2 1
  77.0384 376069.6 2
  78.0338 267173.8 1
  86.9995 185299.3 1
  90.0339 680520.1 3
  92.0494 825220.7 4
  93.0572 20563909.8 119
  95.049 929867.8 5
  98.9997 266249.7 1
  100.0181 819927.8 4
  102.0336 1786714.4 10
  105.0447 209476.7 1
  110.9994 277412.8 1
  113.0151 257308 1
  117.0446 899442.2 5
  118.0524 3149004 18
  120.0443 4305341.7 25
  126.0103 1669164.9 9
  127.0179 248929.4 1
  128.0261 11839756.3 68
  129.01 2722688.6 15
  130.0399 13366732.3 77
  135.9947 871259.2 5
  138.0104 66986880.5 389
  139.0057 7969869 46
  145.0509 801239.6 4
  151.0059 702021.1 4
  152.0137 636813.1 3
  153.0214 6469391.8 37
  154.0054 1627489.6 9
  156.021 875015 5
  163.0057 79056747.7 459
  164.0009 9611351.8 55
  166.0053 3521949.8 20
  166.0651 2350816.1 13
  167.0728 1403981.9 8
  177.0572 5738195.2 33
  178.065 556686.1 3
  179.0006 778961.7 4
  181.0163 7236326.8 42
  186.023 1181014.3 6
  192.0683 515220.2 2
  193.0761 3981988.6 23
  194.0838 70111172.3 407
  195.092 625064.4 3
  203.0601 757665.7 4
  204.0682 3317752.8 19
  205.0761 15644836 90
  206.0597 1217804 7
  212.0259 646763.2 3
  213.0337 2605566.4 15
  214.042 1254627.7 7
  221.0708 1763210.5 10
  228.0447 1114047.8 6
  229.0527 171812899.9 999
  230.0362 542713.7 3
  239.037 36702769 213
  240.0449 2013803.6 11
  241.0288 2109262.5 12
  248.003 2562757.6 14
  255.032 718739.9 4
  257.0477 2596753.2 15
  263.0137 7101490 41
  272.9978 1750800.2 10
  275.0137 157709071.1 916
  275.9974 226758.8 1
  291.0086 4755959 27
  303.0082 680550.4 3
//

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