ACCESSION: MSBNK-Eawag-EQ313803
RECORD_TITLE: Lorazepam; LC-ESI-QFT; MS2; CE: 45; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$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-0090000000-41097b8a64363c5e2f94
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
93.0572 C6H7N+ 1 93.0573 -0.87
128.026 C6H7ClN+ 2 128.0262 -0.81
130.04 C7H4N3+ 1 130.04 0.36
138.0105 C7H5ClN+ 2 138.0105 -0.31
153.0214 C7H6ClN2+ 2 153.0214 -0.01
156.0211 C7H7ClNO+ 3 156.0211 0.4
163.0057 C8H4ClN2+ 2 163.0058 -0.5
166.0054 C8H5ClNO+ 3 166.0054 -0.23
177.0567 C13H7N+ 1 177.0573 -3.17
181.0161 C8H6ClN2O+ 2 181.0163 -1.2
194.0839 C13H10N2+ 1 194.0838 0.36
205.076 C14H9N2+ 1 205.076 0.03
213.0345 C13H8ClN+ 1 213.034 2.4
214.042 C13H9ClN+ 1 214.0418 0.87
229.0528 C13H10ClN2+ 1 229.0527 0.34
239.0371 C14H8ClN2+ 1 239.0371 0.03
241.0289 C14H8ClNO+ 2 241.0289 -0.05
248.003 C13H8Cl2N+ 1 248.0028 0.84
250.0186 C13H10Cl2N+ 1 250.0185 0.64
257.0475 C14H10ClN2O+ 1 257.0476 -0.53
263.014 C13H9Cl2N2+ 1 263.0137 0.87
265.0295 C13H11Cl2N2+ 1 265.0294 0.34
275.0137 C14H9Cl2N2+ 1 275.0137 0.04
275.9977 C14H8Cl2NO+ 1 275.9977 -0.27
285.043 C15H10ClN2O2+ 1 285.0425 1.57
291.0087 C14H9Cl2N2O+ 1 291.0086 0.05
292.0164 C14H10Cl2N2O+ 1 292.0165 -0.34
303.0086 C15H9Cl2N2O+ 1 303.0086 -0.18
321.0199 C15H11Cl2N2O2+ 1 321.0192 2.18
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
93.0572 3561780.9 7
128.026 12431869.4 26
130.04 674218.5 1
138.0105 22417958.5 48
153.0214 2783907.3 6
156.0211 2262297 4
163.0057 19048243.9 41
166.0054 5219671 11
177.0567 632920.3 1
181.0161 995292.9 2
194.0839 3261189 7
205.076 1799653.1 3
213.0345 623747.7 1
214.042 1435625.8 3
229.0528 159442951.1 344
239.0371 4061963 8
241.0289 2536512.8 5
248.003 747366.2 1
250.0186 2306676.8 4
257.0475 2907063.9 6
263.014 1571805.8 3
265.0295 15498847 33
275.0137 462671680.6 999
275.9977 1671742.7 3
285.043 749585.8 1
291.0087 3941325 8
292.0164 2364326 5
303.0086 40291088.4 86
321.0199 1025185.5 2
//
