ACCESSION: MSBNK-Eawag-EQ361703
RECORD_TITLE: Chlordiazepoxide; LC-ESI-QFT; MS2; CE: 45; 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 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 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: splash10-004i-0090000000-b55970c4f7a285b508dd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.0447 C2H5N2+ 1 57.0447 -1.13
60.0443 C2H6NO+ 1 60.0444 -1.67
89.0385 C7H5+ 1 89.0386 -0.86
91.0541 C7H7+ 1 91.0542 -1.17
104.0493 C7H6N+ 1 104.0495 -2.07
105.0333 C7H5O+ 1 105.0335 -1.73
128.0259 C6H7ClN+ 2 128.0262 -1.59
138.0104 C7H5ClN+ 2 138.0105 -0.6
140.0261 C7H7ClN+ 2 140.0262 -0.38
151.0181 C8H6ClN+ 2 151.0183 -1.18
163.0055 C8H4ClN2+ 2 163.0058 -1.3
164.0134 C8H5ClN2+ 2 164.0136 -1.26
165.0212 C8H6ClN2+ 2 165.0214 -1.04
165.0693 C13H9+ 1 165.0699 -3.25
179.0368 C9H8ClN2+ 2 179.0371 -1.3
180.0446 C9H9ClN2+ 2 180.0449 -1.26
192.0805 C14H10N+ 1 192.0808 -1.7
205.0758 C14H9N2+ 1 205.076 -1.29
206.0839 C14H10N2+ 1 206.0838 0
208.0996 C14H12N2+ 1 208.0995 0.67
209.0833 C14H11NO+ 2 209.0835 -0.93
214.0417 C13H9ClN+ 2 214.0418 -0.72
216.0573 C13H11ClN+ 2 216.0575 -0.53
218.0836 C15H10N2+ 1 218.0838 -1.24
219.0916 C15H11N2+ 1 219.0917 -0.3
220.0993 C15H12N2+ 1 220.0995 -0.82
226.0415 C14H9ClN+ 1 226.0418 -1.25
227.0493 C14H10ClN+ 1 227.0496 -1.27
231.068 C16H9NO+ 2 231.0679 0.45
239.0367 C14H8ClN2+ 1 239.0371 -1.39
239.05 C15H10ClN+ 1 239.0496 1.6
240.057 C15H11ClN+ 1 240.0575 -1.85
241.0525 C14H10ClN2+ 1 241.0527 -0.96
242.0364 C14H9ClNO+ 1 242.0367 -1.23
242.0601 C14H11ClN2+ 1 242.0605 -1.77
246.102 C16H12N3+ 1 246.1026 -2.13
247.1102 C16H13N3+ 1 247.1104 -0.89
248.118 C16H14N3+ 1 248.1182 -0.94
251.0368 C15H8ClN2+ 1 251.0371 -1.12
252.0446 C15H9ClN2+ 1 252.0449 -1.02
253.0524 C15H10ClN2+ 1 253.0527 -1
254.0602 C15H11ClN2+ 1 254.0605 -1.17
255.0681 C15H12ClN2+ 1 255.0684 -1.15
256.0759 C15H13ClN2+ 1 256.0762 -0.97
265.0524 C16H10ClN2+ 1 265.0527 -1.07
266.0602 C16H11ClN2+ 1 266.0605 -1.08
267.0552 C15H10ClN3+ 1 267.0558 -2.27
267.0683 C16H12ClN2+ 1 267.0684 -0.08
268.0636 C15H11ClN3+ 1 268.0636 -0.01
269.0472 C15H10ClN2O+ 1 269.0476 -1.62
269.0837 C16H14ClN2+ 1 269.084 -1.09
270.0789 C15H13ClN3+ 1 270.0793 -1.45
282.0789 C16H13ClN3+ 1 282.0793 -1.18
283.0867 C16H14ClN3+ 1 283.0871 -1.19
300.0895 C16H15ClN3O+ 1 300.0898 -0.89
PK$NUM_PEAK: 55
PK$PEAK: m/z int. rel.int.
57.0447 43743476 105
60.0443 1583702.2 3
89.0385 671104.1 1
91.0541 456323 1
104.0493 2344942 5
105.0333 2176674.2 5
128.0259 1326305.1 3
138.0104 1428192.6 3
140.0261 475913.8 1
151.0181 961050.1 2
163.0055 3022221.8 7
164.0134 478958.8 1
165.0212 1720421.4 4
165.0693 563855.9 1
179.0368 1219051.9 2
180.0446 11661529 28
192.0805 1175848.5 2
205.0758 459164.5 1
206.0839 667776.4 1
208.0996 701084.9 1
209.0833 465456.6 1
214.0417 1214060.9 2
216.0573 509206.5 1
218.0836 526694.2 1
219.0916 1116191.9 2
220.0993 2230712.5 5
226.0415 1152785.6 2
227.0493 414379232 999
231.068 2970541.2 7
239.0367 567389.1 1
239.05 448423.5 1
240.057 771109.9 1
241.0525 92587408 223
242.0364 496676.7 1
242.0601 2004601 4
246.102 639116.2 1
247.1102 2589167.2 6
248.118 1173626.2 2
251.0368 6025555 14
252.0446 820159.4 1
253.0524 1162501.6 2
254.0602 1190872.2 2
255.0681 61508308 148
256.0759 6026474 14
265.0524 485191.3 1
266.0602 22598490 54
267.0552 1104368.6 2
267.0683 863344.9 2
268.0636 1148191.2 2
269.0472 1068149.5 2
269.0837 17503502 42
270.0789 422058.6 1
282.0789 117688480 283
283.0867 22691712 54
300.0895 739107.2 1
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