ACCESSION: MSBNK-BAFG-CSL2311108179
RECORD_TITLE: 3-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$NAME: 3-Hydroxycarbamazepine
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 7.917 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: splash10-0udr-1900000000-32d2f6d84c3664687902
PK$NUM_PEAK: 62
PK$PEAK: m/z int. rel.int.
  64.0368 0.9 12
  65.0424 3.3 46
  74.0185 1.7 23
  75.0249 4.3 60
  76.0332 1.3 18
  77.041 19.1 266
  78.0481 1.4 19
  86.0153 1.3 18
  87.0234 2 27
  88.0311 2 27
  89.0398 25.8 360
  90.0461 5.2 72
  91.0545 1.9 26
  98.0149 0.8 11
  99.0229 1.1 15
  101.0386 7.7 107
  102.046 5.1 71
  103.0526 1.2 16
  104.0485 1.2 16
  113.0377 11.3 157
  114.0447 7 97
  115.0537 21.3 297
  116.0489 3.1 43
  117.0557 1.9 26
  125.0371 3 41
  126.0457 10.4 145
  127.0535 17.5 244
  128.0493 11.3 157
  129.0466 1.4 19
  130.0639 1 13
  137.0379 2.8 39
  138.0453 3 41
  139.0536 56.3 786
  140.049 36.2 505
  141.0557 1.6 22
  149.0389 1.5 20
  150.0463 13.9 194
  151.0535 32.3 451
  152.0613 71.5 999
  153.0625 10.2 142
  154.0644 7.4 103
  161.0354 0.8 11
  162.0454 2.9 40
  163.0531 19.3 269
  164.0539 12.9 180
  165.0679 7.5 104
  166.0636 28.6 399
  167.0715 8.3 115
  175.044 0.9 12
  176.0499 1.2 16
  177.0562 5.2 72
  178.064 28.8 402
  179.0718 13.2 184
  180.0797 20.7 289
  181.0631 1.4 19
  188.0479 3.4 47
  189.0559 4.5 62
  190.0639 9.1 127
  191.0712 5.7 79
  206.0573 1.8 25
  207.0671 2.1 29
  208.0743 1 13
//
