MassBank Record: MSBNK-BAFG-CSL2311092947
ACCESSION: MSBNK-BAFG-CSL2311092947
RECORD_TITLE: 3-Hydroxycarbamazepine; LC-ESI-QTOF; MS2; 60 V
DATE: 2023.11.09
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$NAME: 3-Hydroxycarbamazepine
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C15H12N2O2
CH$EXACT_MASS: 252.0899
CH$SMILES: NC(=O)N1c2ccccc2C=Cc3ccc(O)cc13
CH$IUPAC: InChI=1S/C15H12N2O2/c16-15(19)17-13-4-2-1-3-10(13)5-6-11-7-8-12(18)9-14(11)17/h1-9,18H,(H2,16,19)
CH$LINK: CAS
68011-67-6
CH$LINK: INCHIKEY
QQCFBZCATDIWTH-UHFFFAOYSA-N
AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 7.917 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 251.0826
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: splash10-0api-0940000000-3986a2363cb528c97604
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
90.0352 1 67
116.0497 2.3 154
130.0655 1.6 107
131.0393 2 134
139.0579 1.5 100
140.0537 0.8 53
142.0308 2 134
153.0578 0.9 60
164.0496 2.2 147
165.0595 4.8 321
166.0681 8.9 596
178.0685 1.6 107
179.0756 4.9 328
180.0824 14.8 992
181.0517 1.3 87
192.0462 1.9 127
193.0565 1.2 80
205.0541 1.1 73
206.0633 5.8 388
207.0692 14.9 999
208.0774 7.2 482
//
system version 2.2.8-SNAPSHOT