ACCESSION: MSBNK-UFZ-WANA0469213166PH
RECORD_TITLE: 2-Hydroxycarbamazepine; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+
DATE: 2023.08.13
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)

CH$NAME: 2-Hydroxycarbamazepine
CH$NAME: 3-hydroxybenzo[b][1]benzazepine-11-carboxamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₅H₁₂N₂O₂
CH$EXACT_MASS: 252.089877624
CH$SMILES: NC(=O)N1C2=CC=CC=C2C=CC2=CC(O)=CC=C12
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 68797-44-4
CH$LINK: CHEBI 80596
CH$LINK: KEGG C16601
CH$LINK: PUBCHEM CID:129274
CH$LINK: INCHIKEY VPZIYMMSJFWLSP-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 114505
CH$LINK: COMPTOX DTXSID20218201

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-265
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.436 min

MS$FOCUSED_ION: BASE_PEAK 253.0982
MS$FOCUSED_ION: PRECURSOR_M/Z 253.0972
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 22015168
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2

PK$SPLASH: splash10-08fr-0390000000-bfc1b0e44ed82665cc0d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  91.0546 C7H7+ 1 91.0542 4.04
  104.0496 C7H6N+ 1 104.0495 0.76
  107.0496 C7H7O+ 1 107.0491 4.42
  116.0497 C8H6N+ 1 116.0495 2.19
  117.0575 C8H7N+ 1 117.0573 1.98
  132.0448 C8H6NO+ 1 132.0444 2.79
  133.0523 C8H7NO+ 1 133.0522 0.59
  141.0701 C11H9+ 1 141.0699 1.52
  153.0701 C12H9+ 1 153.0699 1.63
  155.0858 C12H11+ 1 155.0855 1.89
  165.0702 C13H9+ 1 165.0699 2.13
  167.0733 C12H9N+ 1 167.073 2.23
  168.0807 C12H10N+ 1 168.0808 -0.51
  180.0812 C13H10N+ 1 180.0808 2.34
  181.0652 C13H9O+ 1 181.0648 2.02
  181.0891 C13H11N+ 1 181.0886 3
  182.0968 C13H12N+ 1 182.0964 2.24
  183.0687 C12H9NO+ 1 183.0679 4.7
  183.0808 C13H11O+ 1 183.0804 1.85
  190.0654 C14H8N+ 1 190.0651 1.69
  191.0734 C14H9N+ 1 191.073 2.41
  192.0812 C14H10N+ 1 192.0808 2.32
  193.0762 C13H9N2+ 1 193.076 1.07
  193.0891 C14H11N+ 1 193.0886 2.4
  194.0599 C13H8NO+ 1 194.06 -0.55
  195.0683 C13H9NO+ 1 195.0679 2.35
  206.0601 C14H8NO+ 1 206.06 0.15
  207.0684 C14H9NO+ 1 207.0679 2.44
  208.0763 C14H10NO+ 1 208.0757 2.88
  209.084 C14H11NO+ 1 209.0835 2.51
  210.0916 C14H12NO+ 1 210.0913 1.41
  236.0702 C15H10NO2+ 1 236.0706 -1.72
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  91.0546 4748.2 1
  104.0496 9640.7 3
  107.0496 8462.1 2
  116.0497 6866.4 2
  117.0575 96358.9 31
  132.0448 7658 2
  133.0523 4790.8 1
  141.0701 4473.8 1
  153.0701 22350.8 7
  155.0858 13703.2 4
  165.0702 179747.4 58
  167.0733 392978.8 126
  168.0807 12204.6 3
  180.0812 156320 50
  181.0652 26274.3 8
  181.0891 73523.1 23
  182.0968 563451.2 181
  183.0687 4145.7 1
  183.0808 43018.3 13
  190.0654 26158.3 8
  191.0734 25721.7 8
  192.0812 105295.4 34
  193.0762 5996.2 1
  193.0891 102057.8 32
  194.0599 4961.5 1
  195.0683 334110.2 107
  206.0601 4127.9 1
  207.0684 14992.2 4
  208.0763 1701092 549
  209.084 512744.4 165
  210.0916 3092811.8 999
  236.0702 5200.8 1
//