ACCESSION: MSBNK-Eawag-EQ361702
RECORD_TITLE: Chlordiazepoxide; LC-ESI-QFT; MS2; CE: 30; R=35000; [M+H]+
DATE: 2015.08.25
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$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (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 300.0888
MS$FOCUSED_ION: PRECURSOR_M/Z 300.0898
MS$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: splash10-003r-0090000000-96ee460e326b93303729
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.0446 C2H5N2+ 1 57.0447 -2.01
60.0443 C2H6NO+ 1 60.0444 -0.84
104.0493 C7H6N+ 1 104.0495 -1.88
105.0334 C7H5O+ 1 105.0335 -1.15
165.0214 C8H6ClN2+ 2 165.0214 -0.2
179.0369 C9H8ClN2+ 2 179.0371 -0.63
180.0447 C9H9ClN2+ 2 180.0449 -1.1
191.0246 C9H6ClN3+ 2 191.0245 0.8
206.0471 C13H6N2O+ 2 206.0475 -1.72
208.099 C14H12N2+ 1 208.0995 -2.64
220.0992 C15H12N2+ 1 220.0995 -1.18
226.041 C14H9ClN+ 2 226.0418 -3.73
227.0495 C14H10ClN+ 1 227.0496 -0.79
231.0682 C13H12ClN2+ 2 231.0684 -0.53
240.0578 C15H11ClN+ 1 240.0575 1.4
241.0525 C14H10ClN2+ 1 241.0527 -0.72
242.0364 C14H9ClNO+ 1 242.0367 -1.4
242.0605 C14H11ClN2+ 1 242.0605 -0.11
243.0677 C14H12ClN2+ 1 243.0684 -2.85
244.0526 C14H11ClNO+ 1 244.0524 1.16
253.0532 C15H10ClN2+ 1 253.0527 2.01
254.0601 C15H11ClN2+ 1 254.0605 -1.64
255.0681 C15H12ClN2+ 1 255.0684 -0.83
256.076 C15H13ClN2+ 1 256.0762 -0.85
266.0603 C16H11ClN2+ 1 266.0605 -0.74
267.0682 C16H12ClN2+ 1 267.0684 -0.68
268.063 C15H11ClN3+ 1 268.0636 -2.28
269.0475 C15H10ClN2O+ 1 269.0476 -0.47
269.0837 C16H14ClN2+ 1 269.084 -0.98
282.0791 C16H13ClN3+ 1 282.0793 -0.61
283.0868 C16H14ClN3+ 1 283.0871 -1.08
300.0895 C16H15ClN3O+ 1 300.0898 -0.89
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
57.0446 10116936 33
60.0443 2815298.5 9
104.0493 425240.8 1
105.0334 1301910.1 4
165.0214 518608.9 1
179.0369 853984.9 2
180.0447 5308567.5 17
191.0246 310686.5 1
206.0471 584964.5 1
208.099 860066.1 2
220.0992 1462799.1 4
226.041 768276.7 2
227.0495 197045088 651
231.0682 6839280.5 22
240.0578 322090.9 1
241.0525 98768816 326
242.0364 1116579.5 3
242.0605 2580401.5 8
243.0677 554416.4 1
244.0526 807154.5 2
253.0532 369863.8 1
254.0601 510377.3 1
255.0681 61938500 204
256.076 2106848.5 6
266.0603 26421912 87
267.0682 483563.5 1
268.063 360751.9 1
269.0475 7224532 23
269.0837 15848549 52
282.0791 60603856 200
283.0868 302272416 999
300.0895 48241512 159
//
