ACCESSION: MSBNK-Eawag-EQ361753
RECORD_TITLE: Chlordiazepoxide; LC-ESI-QFT; MS2; CE: 45; 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 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$CHROMATOGRAPHY: RETENTION_TIME 6.2 min
AC$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: splash10-0udi-0090000000-db012ece948d29866b3c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0301 C2H3N2- 1 55.0302 -0.94
102.0348 C7H4N- 1 102.0349 -1.1
111.0005 C6H4Cl- 1 111.0007 -2.26
116.0142 C7H2NO- 2 116.0142 0.45
129.0456 C8H5N2- 1 129.0458 -1.49
131.0614 C8H7N2- 1 131.0615 -0.78
135.9958 C7H3ClN- 2 135.996 -0.96
145.0407 C8H5N2O- 2 145.0407 -0.04
151.9907 C7H3ClNO- 1 151.9909 -0.76
154.9903 C7H4ClO2- 1 154.9905 -1.36
165.0224 C8H6ClN2- 2 165.0225 -0.66
179.9857 C8H3ClNO2- 1 179.9858 -0.16
192.0332 C9H7ClN3- 2 192.0334 -0.93
193.0175 C9H6ClN2O- 1 193.0174 0.55
193.0771 C13H9N2- 1 193.0771 -0.17
217.0766 C15H9N2- 1 217.0771 -2.59
218.0849 C15H10N2- 1 218.0849 0.01
221.0719 C14H9N2O- 2 221.072 -0.53
222.0792 C14H10N2O- 2 222.0799 -2.8
224.0272 C14H7ClN- 1 224.0273 -0.09
226.0426 C14H9ClN- 1 226.0429 -1.42
227.038 C13H8ClN2- 2 227.0381 -0.79
238.0292 C14H7ClN2- 1 238.0303 -4.64
239.0383 C14H8ClN2- 1 239.0381 0.63
240.046 C14H9ClN2- 1 240.046 0.06
241.03 C14H8ClNO- 1 241.03 -0.08
249.0669 C12H12ClN3O- 1 249.0674 -2.04
251.0383 C15H8ClN2- 1 251.0381 0.76
253.0538 C15H10ClN2- 1 253.0538 -0.16
254.0615 C15H11ClN2- 1 254.0616 -0.49
255.0329 C14H8ClN2O- 1 255.0331 -0.68
255.069 C15H12ClN2- 1 255.0694 -1.92
267.0696 C16H12ClN2- 1 267.0694 0.49
298.0747 C16H13ClN3O- 1 298.0753 -1.79
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
55.0301 6931.3 15
102.0348 899.5 1
111.0005 1999.8 4
116.0142 3028.8 6
129.0456 480.6 1
131.0614 535.7 1
135.9958 7825.8 17
145.0407 672.1 1
151.9907 9669 21
154.9903 611.7 1
165.0224 2042.9 4
179.9857 830.2 1
192.0332 7888.8 17
193.0175 690.2 1
193.0771 2917.2 6
217.0766 1540.3 3
218.0849 2307.5 5
221.0719 22432.8 49
222.0792 3452.9 7
224.0272 605.8 1
226.0426 4146.9 9
227.038 2186.5 4
238.0292 3846.4 8
239.0383 1004.8 2
240.046 6373.1 14
241.03 9305 20
249.0669 5761.6 12
251.0383 3513.3 7
253.0538 454632.5 999
254.0615 247192.2 543
255.0329 13081.9 28
255.069 4797.7 10
267.0696 2010.3 4
298.0747 2579.7 5
//
