ACCESSION: MSBNK-Eawag-EA274306
RECORD_TITLE: Oxazepam; LC-ESI-ITFT; MS2; CE: 75%; R=7500; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 2743
CH$NAME: Oxazepam
CH$NAME: 7-chloranyl-3-oxidanyl-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C15H11ClN2O2
CH$EXACT_MASS: 286.0509
CH$SMILES: C1=CC=C(C=C1)C2=NC(C(=O)NC3=C2C=C(C=C3)Cl)O
CH$IUPAC: InChI=1S/C15H11ClN2O2/c16-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)18-15(20)14(19)17-12/h1-8,15,20H,(H,17,19)
CH$LINK: CAS
604-75-1
CH$LINK: CHEBI
7823
CH$LINK: KEGG
C07359
CH$LINK: PUBCHEM
CID:4616
CH$LINK: INCHIKEY
ADIMAYPTOBDMTL-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
4455
CH$LINK: COMPTOX
DTXSID1021087
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
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 7500
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 9.0 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 287.059
MS$FOCUSED_ION: PRECURSOR_M/Z 287.0582
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$DATA_PROCESSING: WHOLE RMassBank 1.3.1
PK$SPLASH: splash10-0f6x-0960000000-90758cc09aa77510b07c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
77.0385 C6H5+ 1 77.0386 -1.51
79.0544 C6H7+ 1 79.0542 2.07
93.0573 C6H7N+ 1 93.0573 -0.22
104.0495 C7H6N+ 1 104.0495 0.33
105.0448 C6H5N2+ 1 105.0447 0.53
118.0527 C7H6N2+ 1 118.0525 0.94
126.0103 C6H5ClN+ 2 126.0105 -1.53
128.0262 C6H7ClN+ 2 128.0262 -0.03
129.0444 C8H5N2+ 1 129.0447 -2.44
138.0104 C7H5ClN+ 2 138.0105 -0.6
139.0057 C6H4ClN2+ 2 139.0058 -0.52
145.0509 C7H5N4+ 1 145.0509 0.33
153.0213 C7H6ClN2+ 2 153.0214 -0.54
156.0218 C7H7ClNO+ 1 156.0211 4.56
163.0057 C8H4ClN2+ 2 163.0058 -0.14
164.0007 C10N2O+ 1 164.0005 1.13
166.0052 C8H5ClNO+ 2 166.0054 -1.13
178.0652 C13H8N+ 1 178.0651 0.59
179.073 C13H9N+ 1 179.073 0.55
181.0168 C8H6ClN2O+ 1 181.0163 2.45
195.0918 C13H11N2+ 1 195.0917 0.8
205.0757 C14H9N2+ 1 205.076 -1.68
206.0835 C14H10N2+ 1 206.0838 -1.55
207.0677 C14H9NO+ 2 207.0679 -0.56
214.0417 C13H9ClN+ 1 214.0418 -0.3
229.0523 C13H10ClN2+ 1 229.0527 -1.54
231.0684 C13H12ClN2+ 1 231.0684 0.38
239.0373 C14H8ClN2+ 1 239.0371 0.91
241.0527 C14H10ClN2+ 1 241.0527 -0.09
257.0476 C14H10ClN2O+ 1 257.0476 0.09
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
77.0385 10677.2 15
79.0544 6983.2 10
93.0573 94426.8 138
104.0495 523665 765
105.0448 4012.1 5
118.0527 28979.4 42
126.0103 15844.4 23
128.0262 107526.2 157
129.0444 3850.4 5
138.0104 38388.8 56
139.0057 15953 23
145.0509 7524.8 11
153.0213 156385.2 228
156.0218 3702.5 5
163.0057 220735.9 322
164.0007 16100.4 23
166.0052 19919.8 29
178.0652 10583.2 15
179.073 6051.4 8
181.0168 4872.7 7
195.0918 31814.1 46
205.0757 22538.6 32
206.0835 9561 13
207.0677 14196.3 20
214.0417 24738.1 36
229.0523 48885.5 71
231.0684 54659.5 79
239.0373 5998.6 8
241.0527 683224.4 999
257.0476 40092 58
//
