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MassBank Record: MSBNK-Eawag-EQ313804

Lorazepam; LC-ESI-QFT; MS2; CE: 60; R=35000; [M+H]+

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

ACCESSION: MSBNK-Eawag-EQ313804
RECORD_TITLE: Lorazepam; LC-ESI-QFT; MS2; CE: 60; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal)
AC$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$SPLASH: splash10-004i-0290000000-a0694111a3943eca2b53
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  93.0572 C6H7N+ 1 93.0573 -0.97
  118.0525 C7H6N2+ 1 118.0525 -0.5
  120.0443 C7H6NO+ 2 120.0444 -0.83
  128.026 C6H7ClN+ 2 128.0262 -0.89
  129.01 C6H6ClO+ 1 129.0102 -1.39
  130.0399 C7H4N3+ 1 130.04 -0.8
  138.0104 C7H5ClN+ 2 138.0105 -0.53
  153.0214 C7H6ClN2+ 2 153.0214 -0.15
  156.0211 C7H7ClNO+ 3 156.0211 0.21
  163.0057 C8H4ClN2+ 2 163.0058 -0.5
  164.0008 C10N2O+ 1 164.0005 1.8
  166.0053 C8H5ClNO+ 3 166.0054 -0.53
  177.0567 C13H7N+ 1 177.0573 -3.11
  181.0163 C8H6ClN2O+ 2 181.0163 -0.2
  193.0758 C13H9N2+ 1 193.076 -1.06
  194.0839 C13H10N2+ 1 194.0838 0
  204.0678 C14H8N2+ 1 204.0682 -1.86
  205.0761 C14H9N2+ 1 205.076 0.32
  206.0601 C14H8NO+ 2 206.06 0.39
  213.034 C13H8ClN+ 1 213.034 0.24
  214.0417 C13H9ClN+ 1 214.0418 -0.39
  221.0708 C14H9N2O+ 1 221.0709 -0.45
  229.0527 C13H10ClN2+ 1 229.0527 0.03
  230.0367 C13H9ClNO+ 1 230.0367 -0.17
  239.0369 C14H8ClN2+ 1 239.0371 -0.6
  240.0448 C14H9ClN2+ 1 240.0449 -0.32
  241.0288 C14H8ClNO+ 2 241.0289 -0.59
  248.0025 C13H8Cl2N+ 1 248.0028 -1.33
  250.0185 C13H10Cl2N+ 1 250.0185 0.04
  255.0326 C14H8ClN2O+ 1 255.032 2.56
  257.0476 C14H10ClN2O+ 1 257.0476 -0.22
  263.0137 C13H9Cl2N2+ 1 263.0137 -0.19
  265.0295 C13H11Cl2N2+ 1 265.0294 0.6
  272.9984 C14H7Cl2N2+ 1 272.9981 1.14
  275.0137 C14H9Cl2N2+ 1 275.0137 -0.18
  275.9977 C14H8Cl2NO+ 1 275.9977 -0.06
  291.0087 C14H9Cl2N2O+ 1 291.0086 0.16
  292.017 C14H10Cl2N2O+ 1 292.0165 1.64
  303.0086 C15H9Cl2N2O+ 1 303.0086 -0.05
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  93.0572 8272368.4 23
  118.0525 846495.8 2
  120.0443 683108.2 1
  128.026 14579023.6 41
  129.01 568604.6 1
  130.0399 2398664.4 6
  138.0104 45086449.6 129
  153.0214 5253501.2 15
  156.0211 1365818.6 3
  163.0057 47897710.7 137
  164.0008 1464131.6 4
  166.0053 5046256.3 14
  177.0567 1350657.8 3
  181.0163 3478598.3 9
  193.0758 620253.5 1
  194.0839 15049379.5 43
  204.0678 1049654.7 3
  205.0761 5463889.8 15
  206.0601 627665.9 1
  213.034 727360.9 2
  214.0417 1635181.2 4
  221.0708 639550.6 1
  229.0527 202174723.1 580
  230.0367 515626.5 1
  239.0369 15020709.7 43
  240.0448 808948.1 2
  241.0288 2697575.9 7
  248.0025 1725705.6 4
  250.0185 1441262.9 4
  255.0326 577074.7 1
  257.0476 3521112.1 10
  263.0137 2905954 8
  265.0295 4718176.1 13
  272.9984 659208.8 1
  275.0137 347745330.4 999
  275.9977 870811.4 2
  291.0087 4666178.1 13
  292.017 599547.7 1
  303.0086 8795530.7 25
//

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