ACCESSION: MSBNK-Eawag-EQ361701
RECORD_TITLE: Chlordiazepoxide; LC-ESI-QFT; MS2; CE: 15; 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 15 (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: splash10-0ue9-0079000000-691da02f302c3ba441b5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.0448 C2H5N2+ 1 57.0447 0.97
60.0443 C2H6NO+ 1 60.0444 -1.5
206.0473 C13H6N2O+ 2 206.0475 -0.85
216.0573 C13H11ClN+ 2 216.0575 -0.66
220.0992 C15H12N2+ 1 220.0995 -1.45
227.0491 C14H10ClN+ 1 227.0496 -2.2
231.0683 C13H12ClN2+ 2 231.0684 -0.18
241.0525 C14H10ClN2+ 1 241.0527 -0.88
242.0359 C14H9ClNO+ 2 242.0367 -3.26
242.0611 C14H11ClN2+ 1 242.0605 2.53
243.0685 C14H12ClN2+ 1 243.0684 0.48
244.0533 C14H11ClNO+ 1 244.0524 3.78
255.0677 C15H12ClN2+ 1 255.0684 -2.64
259.0629 C14H12ClN2O+ 1 259.0633 -1.42
266.0597 C16H11ClN2+ 1 266.0605 -3.15
269.0474 C15H10ClN2O+ 1 269.0476 -0.81
269.0835 C16H14ClN2+ 1 269.084 -1.76
282.0789 C16H13ClN3+ 1 282.0793 -1.28
283.0867 C16H14ClN3+ 1 283.0871 -1.19
300.0894 C16H15ClN3O+ 1 300.0898 -1.49
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
57.0448 1376101.2 3
60.0443 2171158.8 4
206.0473 610892.7 1
216.0573 567935.3 1
220.0992 658452.4 1
227.0491 7639876 16
231.0683 3620467.2 7
241.0525 59626584 131
242.0359 987473.7 2
242.0611 1125494 2
243.0685 493486.6 1
244.0533 616706.4 1
255.0677 3449905.8 7
259.0629 527574.1 1
266.0597 1302517.6 2
269.0474 9505647 20
269.0835 8930430 19
282.0789 22103950 48
283.0867 254609984 560
300.0894 453479520 999
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