ACCESSION: MSBNK-BAFG-CSL2311108174
RECORD_TITLE: 3-Hydroxycarbamazepine; LC-ESI-QTOF; MS2; 140 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$MASS_SPECTROMETRY: COLLISION_ENERGY 140
AC$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: splash10-009i-9600000000-42ca2686a8004b926d8c
PK$NUM_PEAK: 64
PK$PEAK: m/z int. rel.int.
  44.0208 0.6 33
  52.0364 0.7 38
  60.0046 1 55
  62.0518 0.4 22
  63.0519 0.9 49
  64.0341 0.4 22
  65.043 1.7 94
  73.0111 2.3 127
  74.0184 18 999
  75.0251 9.9 549
  76.0203 0.9 49
  76.0327 3.1 172
  77.0411 7.9 438
  78.0489 1.2 66
  84.0025 0.6 33
  85.0087 3.6 199
  86.017 9.5 527
  87.0244 8 444
  88.0194 1.5 83
  88.032 1.9 105
  89.0398 10.5 582
  90.0365 0.4 22
  97.0086 1 55
  98.0159 8.7 482
  98.0572 0.5 27
  99.0117 1 55
  99.0237 3.3 183
  100.0301 1.1 61
  101.0373 1.7 94
  102.0462 2.3 127
  109.0048 1.1 61
  110.0146 3.1 172
  110.0316 0.5 27
  111.0229 1.8 99
  112.0193 0.7 38
  113.0377 5.8 321
  114.032 1.2 66
  115.0535 1.6 88
  122.016 1.2 66
  123.0217 0.5 27
  124.0294 0.6 33
  125.0388 2.1 116
  126.0466 4.7 260
  127.0541 1 55
  128.0501 0.6 33
  134.0131 0.6 33
  134.0228 0.5 27
  137.0377 2.2 122
  138.0466 0.6 33
  139.0533 2.4 133
  140.0491 1.6 88
  149.0376 1.3 72
  150.0457 8.5 471
  151.0406 0.8 44
  151.0544 4 222
  152.0603 2 111
  161.0376 1.8 99
  162.0455 2 111
  163.0537 2.7 149
  164.0496 0.9 49
  176.0489 0.8 44
  177.0557 0.7 38
  178.0632 0.7 38
  189.0569 0.7 38
//
