ACCESSION: MSBNK-BAFG-CSL2311108173
RECORD_TITLE: 3-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$NAME: 3-Hydroxycarbamazepine
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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 7.917 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-1900000000-700caa98ea4f52240471
PK$NUM_PEAK: 72
PK$PEAK: m/z int. rel.int.
  44.0229 0.8 14
  64.0329 0.9 16
  65.0427 4.9 88
  74.0179 4.7 85
  75.0259 8.3 150
  76.034 2.9 52
  77.0414 19.3 349
  78.0372 1.1 19
  78.0488 2.7 48
  85.0099 0.7 12
  86.0162 2.2 39
  87.025 5.6 101
  88.0318 1.8 32
  89.0409 28.4 513
  90.0485 2.3 41
  91.0563 1.5 27
  98.0163 2 36
  99.0234 2.9 52
  100.0324 1.3 23
  101.0393 8.6 155
  102.0342 0.9 16
  102.0477 5.5 99
  103.0542 0.8 14
  104.0495 1 18
  110.0135 0.6 10
  111.0244 1 18
  113.0391 16.2 293
  114.0337 2.3 41
  114.0464 4.2 76
  115.0551 17.4 314
  116.0502 2.6 47
  117.0574 1.1 19
  123.0219 0.7 12
  125.0392 4.6 83
  126.0468 13.4 242
  127.0544 13.7 247
  128.0505 8.1 146
  129.0535 0.6 10
  137.038 3.8 68
  138.0472 4.2 76
  139.0549 49.1 888
  139.0847 0.6 10
  140.0499 30.3 548
  141.0598 0.8 14
  149.0388 1.7 30
  150.0466 15.1 273
  151.0547 33.1 599
  152.0625 55.2 999
  153.0589 3.2 57
  153.0708 1.7 30
  154.0651 4.2 76
  161.0389 1.7 30
  162.0478 3.6 65
  163.0545 18.7 338
  164.053 11.6 209
  165.0646 6.2 112
  166.0656 12.4 224
  167.0733 2.2 39
  175.0461 0.7 12
  176.0508 1.9 34
  177.0573 7.8 141
  178.066 21.6 390
  179.073 7.9 142
  180.0812 5.9 106
  181.0648 0.7 12
  182.0608 0.7 12
  188.0491 3.5 63
  189.0579 3.9 70
  190.0663 5.8 104
  191.0721 2.4 43
  206.0595 0.8 14
  207.0647 0.6 10
//
