ACCESSION: MSBNK-BAFG-CSL2311106399
RECORD_TITLE: 2-Hydroxycarbamazepine; LC-ESI-QTOF; MS2; 100 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$NAME: 2-Hydroxycarbamazepine
CH$COMPOUND_CLASS: Pharmaceutical; Metabolite
CH$FORMULA: C₁₅H₁₂N₂O₂
CH$EXACT_MASS: 252.0899
CH$SMILES: NC(=O)N1c2ccccc2C=Cc3cc(O)ccc13
CH$IUPAC: InChI=1S/C15H12N2O2/c16-15(19)17-13-4-2-1-3-10(13)5-6-11-9-12(18)7-8-14(11)17/h1-9,18H,(H2,16,19)
CH$LINK: CAS 68011-66-5
CH$LINK: INCHIKEY VPZIYMMSJFWLSP-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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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 7.476 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$SPLASH: splash10-0udr-2900000000-be85d4eb88e04f0c27eb
PK$NUM_PEAK: 70
PK$PEAK: m/z int. rel.int.
  44.0216 0.7 19
  51.0284 5 137
  65.0434 2.5 68
  74.0174 3.4 93
  75.0247 6.7 184
  76.0338 1.7 46
  77.0413 15.6 430
  77.0682 0.5 13
  78.0483 1.4 38
  78.0624 0.5 13
  85.0112 0.6 16
  86.0163 1.7 46
  87.0248 3.4 93
  88.0192 0.7 19
  88.0315 2 55
  89.0401 17.6 485
  89.0665 0.4 11
  90.0481 1.8 49
  91.0562 0.5 13
  98.0147 1.2 33
  99.0242 2.1 57
  100.0308 0.6 16
  101.0386 6.4 176
  102.0457 5.6 154
  103.0527 0.7 19
  104.0503 0.8 22
  110.0125 0.5 13
  111.022 0.5 13
  113.0381 11.8 325
  114.033 2.3 63
  114.0452 2.9 80
  115.0536 11.5 317
  116.0481 2.1 57
  117.0576 0.6 16
  124.0311 0.4 11
  125.0381 4.3 118
  126.0457 8.8 242
  127.0537 10.1 278
  127.0735 0.8 22
  128.0487 4.8 132
  128.0622 2.6 71
  137.0388 2.6 71
  138.0462 2.6 71
  139.0538 29.2 805
  140.049 20.5 565
  141.0565 0.8 22
  149.038 1.3 35
  150.0461 13.7 378
  151.0537 23.2 640
  152.0614 36.2 999
  153.0561 5.3 146
  154.0643 2.3 63
  161.039 2.2 60
  162.046 4.7 129
  163.0535 16.5 455
  164.052 8.4 231
  165.0661 5 137
  166.0651 6.8 187
  167.0725 0.7 19
  176.048 1.6 44
  177.0574 5.7 157
  178.0646 16.4 452
  179.0723 3.4 93
  180.08 4.1 113
  187.0396 0.4 11
  188.0483 3.4 93
  189.0575 2.1 57
  190.0638 6.1 168
  191.0715 2.4 66
  206.0556 0.6 16
//