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MassBank Record: MSBNK-Athens_Univ-AU203811

Carbamazepine-10,11-epoxide; LC-ESI-QTOF; MS2; HILIC; CE: 50 eV; R=35000; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-Athens_Univ-AU203811
RECORD_TITLE: Carbamazepine-10,11-epoxide; LC-ESI-QTOF; MS2; HILIC; CE: 50 eV; R=35000; [M+H]+
DATE: 2016.02.26
AUTHORS: Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2038

CH$NAME: Carbamazepine-10,11-epoxide
CH$NAME: Carbamazepine epoxide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C15H12N2O2
CH$EXACT_MASS: 252.0898776
CH$SMILES: NC(=O)N1C2=C(C=CC=C2)C2OC2C2=C1C=CC=C2
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$LINK: CHEBI 3388
CH$LINK: PUBCHEM CID:2555
CH$LINK: INCHIKEY ZRWWEEVEIOGMMT-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 2458
CH$LINK: COMPTOX DTXSID60891456

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME ACQUITY UPLC BEH Amide 1.7 um 2.1x100mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0/100 at 0-2 min, 95/5 at 12 min, 95/5 at 17 min, 0/100 at 17.1, 0/100 at 25 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 2.518 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.01% formic acid and 1mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B Acetonitrile:Water 95:5 with 0.01% formic acid and 1mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 271.1095
MS$FOCUSED_ION: PRECURSOR_M/Z 253.0972
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 1.99.10

PK$SPLASH: splash10-001i-0900000000-18d833a0cb5b7dead015
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  128.0507 C9H6N+ 1 128.0495 9.78
  139.0546 C11H7+ 1 139.0542 2.36
  151.0538 C12H7+ 2 151.0542 -3.07
  152.0624 C12H8+ 1 152.0621 2.35
  153.0694 C11[13]CH8+ 1 153.066 22.25
  154.0663 C11H8N+ 1 154.0651 7.37
  165.0701 C13H9+ 1 165.0699 1.62
  166.0663 C12H8N+ 1 166.0651 7.25
  167.0737 C12H9N+ 1 167.073 4.3
  168.0768 C11[13]CH9N+ 1 168.0769 -0.59
  169.065 C12H9O+ 1 169.0648 1.52
  177.0585 C13H7N+ 1 177.0573 6.86
  178.0656 C13H8N+ 1 178.0651 2.71
  179.0734 C13H9N+ 1 179.073 2.61
  180.0816 C13H10N+ 1 180.0808 4.34
  181.085 C12[13]CH10N+ 1 181.0847 1.72
  182.0978 C13H12N+ 1 182.0964 7.41
  183.1049 C13H13N+ 1 183.1043 3.69
  191.074 C14H9N+ 1 191.073 5.33
  192.0815 C14H10N+ 1 192.0808 3.56
  193.0896 C14H11N+ 1 193.0886 5.42
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  128.0507 680 10
  139.0546 408 6
  151.0538 396 6
  152.0624 5256 82
  153.0694 984 15
  154.0663 352 5
  165.0701 1752 27
  166.0663 944 14
  167.0737 9000 141
  168.0768 1584 24
  169.065 660 10
  177.0585 428 6
  178.0656 2552 40
  179.0734 6664 105
  180.0816 63376 999
  181.085 9280 146
  182.0978 2164 34
  183.1049 332 5
  191.074 568 8
  192.0815 656 10
  193.0896 944 14
//

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