ACCESSION: MSBNK-Eawag-EQ361754
RECORD_TITLE: Chlordiazepoxide; LC-ESI-QFT; MS2; CE: 60; 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 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$CHROMATOGRAPHY: RETENTION_TIME 6.2 min
AC$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-bce13513f79dd304a9fd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0301 C2H3N2- 1 55.0302 -1.3
65.9985 C3NO- 1 65.9985 -0.41
102.0347 C7H4N- 1 102.0349 -2.57
111.0006 C6H4Cl- 1 111.0007 -1.09
116.0141 C7H2NO- 2 116.0142 -0.75
131.061 C8H7N2- 1 131.0615 -3.22
135.9958 C7H3ClN- 2 135.996 -1.4
145.0407 C8H5N2O- 2 145.0407 0.03
151.9909 C7H3ClNO- 1 151.9909 0.16
154.9908 C7H4ClO2- 1 154.9905 2
165.0223 C8H6ClN2- 2 165.0225 -1.03
190.0662 C14H8N- 1 190.0662 -0.28
192.0334 C9H7ClN3- 2 192.0334 0.11
193.0768 C13H9N2- 1 193.0771 -1.82
215.0614 C15H7N2- 1 215.0615 -0.52
217.077 C15H9N2- 1 217.0771 -0.42
218.085 C15H10N2- 1 218.0849 0.11
221.0719 C14H9N2O- 2 221.072 -0.75
222.0798 C14H10N2O- 2 222.0799 -0.19
224.0269 C14H7ClN- 1 224.0273 -1.48
226.0428 C14H9ClN- 1 226.0429 -0.53
238.0302 C14H7ClN2- 1 238.0303 -0.56
239.0381 C14H8ClN2- 1 239.0381 -0.21
240.0459 C14H9ClN2- 1 240.046 -0.44
241.0301 C14H8ClNO- 1 241.03 0.66
249.0669 C12H12ClN3O- 1 249.0674 -2.12
251.038 C15H8ClN2- 1 251.0381 -0.6
253.0537 C15H10ClN2- 1 253.0538 -0.27
254.0606 C15H11ClN2- 1 254.0616 -4.07
255.0332 C14H8ClN2O- 1 255.0331 0.34
255.0695 C15H12ClN2- 1 255.0694 0.2
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
55.0301 7506.4 18
65.9985 565.2 1
102.0347 482 1
111.0006 1783.6 4
116.0141 2328.3 5
131.061 423.7 1
135.9958 1950.9 4
145.0407 2590.2 6
151.9909 3952.6 9
154.9908 543.9 1
165.0223 605 1
190.0662 3290 8
192.0334 2911.9 7
193.0768 3134.9 7
215.0614 1638.9 4
217.077 16938.8 42
218.085 1946 4
221.0719 14404.7 36
222.0798 1938.1 4
224.0269 2753 6
226.0428 14899 37
238.0302 55738.2 140
239.0381 5083.7 12
240.0459 4524.4 11
241.0301 1896.1 4
249.0669 3327.5 8
251.038 20985.5 53
253.0537 395198 999
254.0606 4083.9 10
255.0332 7733.1 19
255.0695 793.1 2
//
