ACCESSION: MSBNK-BAFG-CSL2311106387
RECORD_TITLE: 2-Hydroxycarbamazepine; LC-ESI-QTOF; MS2; 110 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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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$SPLASH: splash10-0udr-3900000000-51307581c00771b062da
PK$NUM_PEAK: 76
PK$PEAK: m/z int. rel.int.
  52.0331 0.8 31
  60.0104 0.5 19
  63.0587 0.4 15
  64.0366 0.5 19
  65.0415 3.4 133
  74.0182 5.7 224
  74.0435 0.5 19
  75.0257 10.1 397
  75.055 0.5 19
  76.0203 0.6 23
  76.0336 1.8 70
  77.041 16.1 633
  77.0665 0.7 27
  78.0481 2.1 82
  85.0085 0.9 35
  86.0174 2.3 90
  87.0245 5.6 220
  88.0195 0.7 27
  88.0321 2.7 106
  89.0403 19.5 766
  90.034 0.4 15
  90.0489 1 39
  91.0556 0.6 23
  98.0156 2.8 110
  99.0239 3.8 149
  100.0323 1.2 47
  101.0387 5.5 216
  102.0333 1.2 47
  102.0461 4.4 173
  104.0502 1 39
  110.0144 1 39
  111.0236 2 78
  113.0385 12.6 495
  114.0351 2.3 90
  114.0459 1 39
  115.0538 8 314
  116.0498 1.3 51
  117.0557 0.5 19
  122.016 0.7 27
  124.0293 0.5 19
  125.0385 5.2 204
  126.0463 11.1 436
  127.0397 0.8 31
  127.0532 7.5 294
  128.05 4.2 165
  129.0469 0.6 23
  137.0386 3.8 149
  138.0463 3.8 149
  139.0541 20.8 818
  140.0489 13.2 519
  141.0606 0.5 19
  149.0385 1.6 62
  150.0463 15.8 621
  151.0542 21.5 845
  152.0615 25.4 999
  153.0568 2.4 94
  154.0653 1.2 47
  161.0384 2.3 90
  162.0459 4.8 188
  163.0544 13.4 527
  164.0501 7.2 283
  164.0786 0.4 15
  165.06 1.9 74
  166.0657 2 78
  175.0432 0.5 19
  176.0496 1.6 62
  177.0572 4.6 180
  178.0657 10 393
  179.0739 1.8 70
  180.0804 1 39
  187.0381 0.5 19
  188.0494 3.2 125
  189.0583 2.2 86
  190.066 3.5 137
  191.0723 0.8 31
  206.0605 0.5 19
//