ACCESSION: MSBNK-BAFG-CSL2311108166
RECORD_TITLE: 3-Hydroxycarbamazepine; LC-ESI-QTOF; MS2; 80 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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: splash10-0vi9-0900000000-d1a10d70fc89981896d5
PK$NUM_PEAK: 61
PK$PEAK: m/z int. rel.int.
  65.0421 2.7 28
  74.0178 1.2 12
  75.0256 3.6 38
  77.0412 15.9 169
  78.049 1.3 13
  87.0234 1 10
  89.0403 21.6 229
  90.0482 6 63
  91.055 2.1 22
  101.039 6.3 67
  102.0462 3.1 32
  103.0559 1.2 12
  104.0491 1.5 15
  105.0342 1 10
  113.0384 7 74
  114.0456 3.3 35
  115.0544 28.4 302
  116.0497 4.1 43
  117.0565 4.9 52
  125.04 2.1 22
  126.0457 4.5 47
  127.0535 21.2 225
  128.051 15.7 167
  129.0565 1.6 17
  130.0655 1.2 12
  137.0388 1.3 13
  138.0464 2.7 28
  139.0542 66.6 708
  140.0502 42.4 451
  141.0565 1.9 20
  141.0694 0.9 9
  150.0465 7.6 80
  151.0541 31.1 330
  152.0621 93.9 999
  153.0684 16.1 171
  154.0652 12 127
  155.0694 1.1 11
  162.0456 2.5 26
  163.054 20.4 217
  164.0573 15.5 164
  165.0688 17.9 190
  166.065 63.5 675
  167.0726 33.1 352
  176.0519 1.5 15
  177.058 5.6 59
  178.0649 36.3 386
  179.0723 19.6 208
  180.0807 60.9 647
  181.0638 7.5 79
  181.0875 3.5 37
  182.0585 2 21
  183.0677 1.2 12
  188.0484 2.7 28
  189.0568 4.1 43
  190.0648 17 180
  191.0727 11.6 123
  192.0821 1.7 18
  206.059 3.5 37
  207.0681 6.2 65
  208.076 4.8 51
  209.0832 1.3 13
//
