ACCESSION: MSBNK-BAFG-CSL2311108170
RECORD_TITLE: 3-Hydroxycarbamazepine; LC-ESI-QTOF; MS2; 150 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$NAME: 3-Hydroxycarbamazepine
CH$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 POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150
AC$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 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: splash10-0079-9400000000-21ceea00445c9850f134
PK$NUM_PEAK: 55
PK$PEAK: m/z int. rel.int.
  52.0362 0.4 21
  60.003 1.4 76
  63.0504 1.3 70
  65.0438 1.2 65
  73.0108 3.5 190
  74.0183 18.4 999
  74.0499 0.6 32
  75.0126 0.6 32
  75.0256 8.3 450
  75.05 0.7 38
  76.0202 0.5 27
  76.0341 2.3 124
  77.0403 4.4 238
  78.0486 0.4 21
  84.0012 0.6 32
  85.0094 5 271
  86.017 9.7 526
  87.0257 5.9 320
  88.0209 0.9 48
  88.0315 0.6 32
  89.0405 6.8 369
  97.0072 1.3 70
  98.0157 11 597
  99.0229 3 162
  100.0205 0.7 38
  100.0321 0.9 48
  101.0387 0.6 32
  102.0465 1.5 81
  109.0082 1.3 70
  110.0149 3.1 168
  111.0226 1 54
  112.0182 0.5 27
  112.0363 0.4 21
  113.0391 2.7 146
  114.0349 0.4 21
  122.0154 1.8 97
  123.0149 0.7 38
  124.0271 0.5 27
  125.0387 1.2 65
  126.0453 3.4 184
  128.0634 0.4 21
  134.0155 0.5 27
  137.0374 1.2 65
  138.0462 0.7 38
  139.0539 1 54
  140.0501 0.5 27
  149.0394 0.9 48
  150.0463 5.4 293
  151.0556 2.4 130
  152.0627 0.8 43
  161.0373 1.6 86
  162.048 1.2 65
  163.0554 1.1 59
  164.0483 0.6 32
  176.0514 0.5 27
//
