ACCESSION: MSBNK-BAFG-CSL23111011702
RECORD_TITLE: 10,11-Dihydro-10,11-epoxycarbamazepine; LC-ESI-QTOF; MS2; 120 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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$SPLASH: splash10-0ufr-4900000000-f7a9ade552af271db76a
PK$NUM_PEAK: 76
PK$PEAK: m/z int. rel.int.
  37.0072 0.6 11
  39.0229 1 19
  44.0126 1.5 28
  49.0065 1.2 23
  50.0148 7.3 140
  51.0228 17.9 343
  52.03 0.9 17
  59.9989 0.6 11
  61.007 2.3 44
  62.015 4.9 94
  63.0227 12.9 247
  65.0383 2.8 53
  73.0068 1.8 34
  74.0144 19.8 380
  75.0228 27.4 526
  76.0299 8.6 165
  77.0384 29.2 560
  78.0336 0.6 11
  78.0454 4 76
  85.0056 1.2 23
  86.0151 3.9 74
  87.0226 8 153
  88.0184 1.5 28
  88.0303 2.3 44
  89.038 13.7 263
  90.0453 0.8 15
  91.0527 0.7 13
  97.0068 0.6 11
  98.0149 10.1 194
  99.0223 9 172
  100.0173 1.1 21
  100.0303 3.3 63
  101.0385 12.6 242
  102.0451 12.4 238
  103.0431 0.7 13
  110.0142 1.8 34
  111.0233 2.4 46
  112.0181 0.9 17
  113.0381 12.6 242
  114.0329 1.6 30
  114.0458 1.3 24
  115.0537 4.9 94
  116.0489 0.9 17
  122.012 1.1 21
  123.0244 1.9 36
  124.0314 1.1 21
  125.0385 8.7 167
  126.0458 25.1 482
  127.0529 11.5 220
  128.049 6.5 124
  129.0457 1.2 23
  137.0379 3.1 59
  138.047 2.5 48
  139.0537 6.7 128
  140.0483 10.7 205
  149.0378 5.1 97
  150.0461 48.1 924
  151.0535 52 999
  152.0614 34.2 657
  153.0581 6.5 124
  154.062 0.8 15
  161.0363 1.2 23
  162.0452 2.6 49
  163.0531 7.8 149
  164.0497 4.1 78
  165.0614 1.1 21
  166.0631 1.2 23
  175.0417 1.7 32
  176.0481 4.7 90
  177.0567 17.1 328
  178.065 24.5 470
  179.071 7.5 144
  180.0802 1.3 24
  188.05 1.2 23
  189.0597 0.6 11
  190.0653 1.9 36
//