ACCESSION: MSBNK-BAFG-CSL2311108168
RECORD_TITLE: 3-Hydroxycarbamazepine; LC-ESI-QTOF; MS2; 130 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$MASS_SPECTROMETRY: COLLISION_ENERGY 130
AC$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: splash10-0fbi-8900000000-03cda24203c2efd73817
PK$NUM_PEAK: 64
PK$PEAK: m/z int. rel.int.
  60.003 0.8 55
  63.0565 0.6 41
  64.0347 0.5 34
  65.043 2.8 192
  73.0104 1.5 103
  74.0181 13 895
  74.045 0.7 48
  75.0262 11.6 799
  76.0206 0.8 55
  76.0333 4.2 289
  77.0412 11.4 785
  78.0501 1 68
  85.0093 3.1 213
  86.0163 6.7 461
  87.0253 8.2 564
  88.0194 1.1 75
  88.0311 2.5 172
  88.0531 0.4 27
  89.0399 14.5 999
  91.0561 0.5 34
  97.0071 0.4 27
  98.0152 6.1 420
  99.0106 0.7 48
  99.0231 4.7 323
  100.0311 1.2 82
  101.0386 2.7 186
  102.0327 0.6 41
  102.0466 3.8 261
  109.0061 0.5 34
  110.0156 2.3 158
  111.0234 1.4 96
  112.0291 0.6 41
  113.0383 9 620
  114.0343 1.2 82
  114.0442 0.6 41
  115.0545 3.1 213
  122.0159 1 68
  123.0244 0.8 55
  124.0295 0.9 62
  125.0383 2.5 172
  125.054 0.5 34
  126.0451 7.4 509
  127.0527 2.5 172
  128.0478 0.6 41
  137.0379 3.7 254
  138.0459 2 137
  139.054 5.7 392
  140.0484 2.8 192
  149.0384 2 137
  150.0462 12.8 881
  151.0526 9.2 633
  152.0476 1.4 96
  152.0603 5.7 392
  153.058 1 68
  161.0371 2.4 165
  162.0448 2.7 186
  163.0527 4.1 282
  164.0483 2 137
  176.0482 1.2 82
  177.0559 1.9 130
  178.0661 2.7 186
  187.0411 0.4 27
  188.0483 1.2 82
  189.0548 1 68
//
