ACCESSION: MSBNK-Eawag-EQ361755
RECORD_TITLE: Chlordiazepoxide; LC-ESI-QFT; MS2; CE: 75; R=35000; [M-H]-
DATE: 2015.08.26
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag and Thomaidis N, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3617
CH$NAME: Chlordiazepoxide
CH$NAME: Zetran
CH$NAME: 7-chloro-4-hydroxy-N-methyl-5-phenyl-3H-1,4-benzodiazepin-2-imine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C16H14ClN3O
CH$EXACT_MASS: 299.08254
CH$SMILES: CN=C1CN(C(=C2C=C(C=CC2=N1)Cl)C3=CC=CC=C3)O
CH$IUPAC: InChI=1S/C16H14ClN3O/c1-18-15-10-20(21)16(11-5-3-2-4-6-11)13-9-12(17)7-8-14(13)19-15/h2-9,21H,10H2,1H3
CH$LINK: CAS
58-25-3
CH$LINK: CHEBI
3611
CH$LINK: PUBCHEM
CID:2712
CH$LINK: INCHIKEY
BUCORZSTKDOEKQ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
2611
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$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$CHROMATOGRAPHY: RETENTION_TIME 6.2 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 298.0748
MS$FOCUSED_ION: PRECURSOR_M/Z 298.0753
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
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: splash10-0udr-0090000000-22f7890e077ec4665acc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0301 C2H3N2- 1 55.0302 -1.12
102.0349 C7H4N- 1 102.0349 -0.32
111.0007 C6H4Cl- 1 111.0007 -0.01
116.0143 C7H2NO- 2 116.0142 0.71
145.0406 C8H5N2O- 2 145.0407 -1.15
151.9907 C7H3ClNO- 1 151.9909 -0.95
190.0661 C14H8N- 1 190.0662 -0.75
191.0613 C13H7N2- 1 191.0615 -1
193.077 C13H9N2- 1 193.0771 -0.73
202.0535 C14H6N2- 1 202.0536 -0.63
215.0615 C15H7N2- 1 215.0615 0.27
217.0769 C15H9N2- 1 217.0771 -0.93
218.0846 C15H10N2- 1 218.0849 -1.59
219.0561 C14H7N2O- 2 219.0564 -1.12
221.0719 C14H9N2O- 2 221.072 -0.44
222.0789 C14H10N2O- 1 222.0799 -4.51
224.0271 C14H7ClN- 1 224.0273 -0.72
226.0428 C14H9ClN- 1 226.0429 -0.36
227.0382 C13H8ClN2- 2 227.0381 0.31
238.0302 C14H7ClN2- 1 238.0303 -0.4
239.0382 C14H8ClN2- 1 239.0381 0.04
240.0464 C14H9ClN2- 1 240.046 1.9
241.0301 C14H8ClNO- 1 241.03 0.41
249.0669 C12H12ClN3O- 1 249.0674 -2.16
251.038 C15H8ClN2- 1 251.0381 -0.6
253.0536 C15H10ClN2- 1 253.0538 -0.63
255.0333 C14H8ClN2O- 1 255.0331 0.92
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
55.0301 6453.6 43
102.0349 429.9 2
111.0007 536.8 3
116.0143 540.6 3
145.0406 2629.7 17
151.9907 1592.8 10
190.0661 7084.7 47
191.0613 1397.5 9
193.077 408.4 2
202.0535 711.3 4
215.0615 7118 48
217.0769 39408 266
218.0846 451.7 3
219.0561 898.7 6
221.0719 4854.5 32
222.0789 393.3 2
224.0271 5251.9 35
226.0428 16385 110
227.0382 621.3 4
238.0302 147770.8 999
239.0382 7021.2 47
240.0464 478.9 3
241.0301 400.4 2
249.0669 921.1 6
251.038 42145.3 284
253.0536 144775.8 978
255.0333 812.5 5
//
