ACCESSION: MSBNK-BAFG-CSL23111011701
RECORD_TITLE: 10,11-Dihydro-10,11-epoxycarbamazepine; LC-ESI-QTOF; MS2; 130 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$NAME: 10,11-Dihydro-10,11-epoxycarbamazepine
CH$COMPOUND_CLASS: Metabolite
CH$FORMULA: C₁₅H₁₂N₂O₂
CH$EXACT_MASS: 252.0899
CH$SMILES: C1=CC=C2C(=C1)C3C(O3)C4=CC=CC=C4N2C(=O)N
CH$IUPAC: InChI=1S/C15H12N2O2/c16-15(18)17-11-7-3-1-5-9(11)13-14(19-13)10-6-2-4-8-12(10)17/h1-8,13-14H,(H2,16,18)
CH$LINK: CAS 36507-30-9
CH$LINK: INCHIKEY ZRWWEEVEIOGMMT-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$MASS_SPECTROMETRY: COLLISION_ENERGY 130
AC$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 7.593 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$SPLASH: splash10-0ufr-8900000000-fbb597e24f8731771748
PK$NUM_PEAK: 77
PK$PEAK: m/z int. rel.int.
  37.0073 0.4 12
  39.0228 1.3 39
  44.0131 1.1 33
  49.0075 1.4 43
  50.0152 8.8 270
  51.0232 15.4 473
  52.0311 0.7 21
  60.0005 0.7 21
  61.0071 2.4 73
  62.0149 5.4 165
  63.0232 13.2 405
  64.0183 0.5 15
  65.0388 1.8 55
  73.0078 2.4 73
  74.0153 19.3 593
  75.0107 0.4 12
  75.0228 22.5 691
  76.018 1.2 36
  76.0306 7.1 218
  77.0387 18.6 571
  78.0344 0.5 15
  78.0464 2.4 73
  83.9983 0.6 18
  85.0058 2.6 79
  86.0156 5 153
  87.0226 8.2 252
  88.018 1.7 52
  88.0317 1.5 46
  89.0381 10 307
  90.0402 0.9 27
  91.0552 0.4 12
  97.0071 0.9 27
  98.0149 11.6 356
  99.0083 0.7 21
  99.0229 8.9 273
  100.0178 0.8 24
  100.0308 3 92
  101.0374 5.2 159
  102.0455 7.8 239
  103.0408 0.5 15
  109.0081 0.7 21
  110.0154 2.6 79
  111.0226 1.8 55
  112.0223 0.9 27
  113.0385 7.2 221
  114.0333 1.3 39
  114.0457 0.6 18
  115.054 2.2 67
  122.0153 1.9 58
  123.023 1.6 49
  124.0312 1.2 36
  125.0375 6.5 199
  126.0467 15.8 485
  127.0496 5.3 162
  128.0504 3.5 107
  129.0428 0.6 18
  137.0383 3.2 98
  138.0448 1.1 33
  139.0544 4.5 138
  140.0485 3.7 113
  149.0379 4.8 147
  150.0466 32.5 999
  151.0542 25.3 777
  152.0608 14.1 433
  153.0572 2.2 67
  161.0394 1.2 36
  162.0463 2 61
  163.0539 3.7 113
  164.0487 1.6 49
  175.0415 1 30
  176.0499 3.3 101
  177.0578 9 276
  178.0656 7.5 230
  179.0739 0.9 27
  188.0466 0.4 12
  189.0575 0.9 27
  190.0686 0.8 24
//