MassBank Record: MSBNK-BAFG-CSL2311106398
ACCESSION: MSBNK-BAFG-CSL2311106398
RECORD_TITLE: 2-Hydroxycarbamazepine; LC-ESI-QTOF; MS2; 90 V
DATE: 2023.11.10
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541
CH$NAME: 2-Hydroxycarbamazepine
CH$COMPOUND_CLASS: Pharmaceutical; Metabolite
CH$FORMULA: C15H12N2O2
CH$EXACT_MASS: 252.0899
CH$SMILES: NC(=O)N1c2ccccc2C=Cc3cc(O)ccc13
CH$IUPAC: InChI=1S/C15H12N2O2/c16-15(19)17-13-4-2-1-3-10(13)5-6-11-9-12(18)7-8-14(11)17/h1-9,18H,(H2,16,19)
CH$LINK: CAS
68011-66-5
CH$LINK: INCHIKEY
VPZIYMMSJFWLSP-UHFFFAOYSA-N
AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 7.476 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 253.0972
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-0ug0-1900000000-90e5d5364f1fb1dd4322
PK$NUM_PEAK: 67
PK$PEAK: m/z int. rel.int.
52.0269 0.6 10
65.0431 2.6 43
74.0177 3.1 52
75.0259 5.7 95
76.0331 0.8 13
77.0416 16.8 282
78.0489 1.7 28
86.0181 1 16
87.0268 1.7 28
88.033 1.3 21
89.0411 16.8 282
90.0487 2.2 36
91.0558 1.2 20
98.0167 1.1 18
99.0252 1.5 25
101.0398 7 117
102.0336 1.3 21
102.0467 3.4 57
103.0552 0.9 15
104.0499 1.4 23
105.0345 0.6 10
111.025 0.7 11
113.0389 9.2 154
114.0341 2 33
114.0473 3 50
115.055 16.7 280
116.0491 3.6 60
117.0585 1.6 26
125.0385 3.1 52
126.0467 8.4 141
127.0547 13.8 231
128.0524 13.5 226
130.0661 0.7 11
137.0395 2.4 40
138.0464 3.4 57
139.055 48.3 810
140.0501 31.4 527
141.0595 1 16
149.0381 1.2 20
150.0471 10.8 181
151.055 28.2 473
152.0623 59.5 999
153.0623 8.9 149
154.0657 5 83
161.0388 1 16
162.0468 3.1 52
163.0552 21.9 367
164.0564 13.4 224
165.0689 7.2 120
166.0657 21.3 357
167.0738 5.6 94
176.0497 1.4 23
177.0594 7 117
178.0658 29.1 488
179.0736 9.9 166
180.0555 0.9 15
180.0813 16.8 282
181.0679 0.8 13
182.0624 0.7 11
188.051 4.4 73
189.0578 4.3 72
190.066 13.1 219
191.073 7.3 122
192.0813 0.7 11
206.0603 1.3 21
207.0659 1.5 25
208.0777 0.9 15
//