ACCESSION: MSBNK-Eawag-EQ361704
RECORD_TITLE: Chlordiazepoxide; LC-ESI-QFT; MS2; CE: 60; 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 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 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-0190000000-e3c3ab3ff386746a29f9
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 -1.34
77.0383 C6H5+ 1 77.0386 -3.72
91.0541 C7H7+ 1 91.0542 -1.39
93.0572 C6H7N+ 1 93.0573 -0.76
95.049 C6H7O+ 1 95.0491 -1.7
104.0493 C7H6N+ 1 104.0495 -1.5
105.0334 C7H5O+ 1 105.0335 -0.96
105.0446 C6H5N2+ 1 105.0447 -1.28
124.0073 C7H5Cl+ 1 124.0074 -0.88
128.026 C6H7ClN+ 2 128.0262 -1.51
129.0445 C8H5N2+ 1 129.0447 -1.82
138.0104 C7H5ClN+ 2 138.0105 -0.89
139.0056 C6H4ClN2+ 2 139.0058 -1.17
140.026 C7H7ClN+ 2 140.0262 -1.17
151.0181 C8H6ClN+ 2 151.0183 -1.31
152.0262 C8H7ClN+ 2 152.0262 0.24
153.0213 C7H6ClN2+ 2 153.0214 -0.86
163.0056 C8H4ClN2+ 2 163.0058 -1.12
164.0135 C8H5ClN2+ 2 164.0136 -0.78
164.026 C9H7ClN+ 2 164.0262 -0.87
165.0213 C8H6ClN2+ 2 165.0214 -0.92
165.0696 C13H9+ 1 165.0699 -1.68
177.0214 C9H6ClN2+ 2 177.0214 -0.3
179.0369 C9H8ClN2+ 2 179.0371 -0.91
179.0727 C13H9N+ 1 179.073 -1.34
180.0447 C9H9ClN2+ 2 180.0449 -1.21
181.0159 C8H6ClN2O+ 1 181.0163 -2.36
190.0647 C14H8N+ 1 190.0651 -2.08
191.0727 C14H9N+ 1 191.073 -1.47
192.0805 C14H10N+ 1 192.0808 -1.28
193.0524 C13H7NO+ 2 193.0522 1.11
194.0478 C9H9ClN3+ 2 194.048 -0.99
199.0306 C13H8Cl+ 1 199.0309 -1.78
203.0731 C15H9N+ 1 203.073 0.98
205.0759 C14H9N2+ 1 205.076 -0.51
206.0837 C14H10N2+ 1 206.0838 -0.87
207.0913 C14H11N2+ 1 207.0917 -2
208.0997 C14H12N2+ 1 208.0995 1.11
216.0681 C15H8N2+ 1 216.0682 -0.6
217.0768 C15H9N2+ 2 217.076 3.43
218.0837 C15H10N2+ 1 218.0838 -0.64
219.0915 C15H11N2+ 1 219.0917 -0.66
220.0993 C15H12N2+ 1 220.0995 -0.82
221.1067 C15H13N2+ 1 221.1073 -2.65
224.0261 C14H7ClN+ 1 224.0262 -0.28
225.0336 C14H8ClN+ 1 225.034 -1.81
226.0416 C14H9ClN+ 1 226.0418 -0.9
227.0494 C14H10ClN+ 1 227.0496 -1.23
232.0869 C15H10N3+ 1 232.0869 -0.19
238.0415 C15H9ClN+ 1 238.0418 -1.32
239.0367 C14H8ClN2+ 1 239.0371 -1.52
240.0447 C14H9ClN2+ 1 240.0449 -0.78
240.0573 C15H11ClN+ 1 240.0575 -0.56
241.0525 C14H10ClN2+ 1 241.0527 -0.96
242.06 C14H11ClN2+ 1 242.0605 -2.01
246.1023 C16H12N3+ 1 246.1026 -1.07
247.1101 C16H13N3+ 1 247.1104 -1.05
248.1178 C16H14N3+ 1 248.1182 -1.63
250.0739 C12H13ClN3O+ 1 250.0742 -1.1
251.0368 C15H8ClN2+ 1 251.0371 -1.01
252.0446 C15H9ClN2+ 1 252.0449 -1.22
253.0524 C15H10ClN2+ 1 253.0527 -1.2
254.0603 C15H11ClN2+ 1 254.0605 -0.93
255.068 C15H12ClN2+ 1 255.0684 -1.19
256.0528 C15H11ClNO+ 1 256.0524 1.88
256.0757 C15H13ClN2+ 1 256.0762 -1.71
265.0525 C16H10ClN2+ 1 265.0527 -0.73
266.0602 C16H11ClN2+ 1 266.0605 -1.19
267.0553 C15H10ClN3+ 1 267.0558 -1.9
267.0683 C16H12ClN2+ 1 267.0684 -0.2
268.0632 C15H11ClN3+ 1 268.0636 -1.39
269.0836 C16H14ClN2+ 1 269.084 -1.31
282.079 C16H13ClN3+ 1 282.0793 -1.07
PK$NUM_PEAK: 74
PK$PEAK: m/z int. rel.int.
57.0447 59137992 158
60.0443 957841.8 2
77.0383 667358.3 1
91.0541 557130.9 1
93.0572 609258.1 1
95.049 572402.4 1
104.0493 3897777 10
105.0334 1758748.9 4
105.0446 629140.8 1
124.0073 1808142.6 4
128.026 573539.2 1
129.0445 382194.7 1
138.0104 4386159.5 11
139.0056 1572631.8 4
140.026 392594.7 1
151.0181 1378412.5 3
152.0262 1215106.4 3
153.0213 714253.1 1
163.0056 12002819 32
164.0135 444694.6 1
164.026 423575.3 1
165.0213 4726328.5 12
165.0696 5553485 14
177.0214 930777.8 2
179.0369 1047942.1 2
179.0727 510665.6 1
180.0447 9962275 26
181.0159 611088.9 1
190.0647 1112504.9 2
191.0727 1036242.8 2
192.0805 27330980 73
193.0524 663950.8 1
194.0478 391342.5 1
199.0306 460535.5 1
203.0731 726115.6 1
205.0759 3101166 8
206.0837 4472253.5 12
207.0913 877654.1 2
208.0997 723306.9 1
216.0681 1358536.9 3
217.0768 631220 1
218.0837 3600145.2 9
219.0915 5168689.5 13
220.0993 4675970.5 12
221.1067 379852.8 1
224.0261 1870119.4 5
225.0336 473984.2 1
226.0416 5175481 13
227.0494 371823904 999
232.0869 403403.2 1
238.0415 4294288.5 11
239.0367 954801.8 2
240.0447 511365.4 1
240.0573 1148363.8 3
241.0525 63399912 170
242.06 1119718.4 3
246.1023 5710994 15
247.1101 22798140 61
248.1178 815107.9 2
250.0739 759462.3 2
251.0368 13239627 35
252.0446 6872249 18
253.0524 2981623.8 8
254.0603 2071619.8 5
255.068 28310750 76
256.0528 927944.4 2
256.0757 2909140.8 7
265.0525 958632.5 2
266.0602 4537576.5 12
267.0553 4536582.5 12
267.0683 928459.6 2
268.0632 1050483.2 2
269.0836 12658546 34
282.079 75841600 203
//
