ACCESSION: MSBNK-LCSB-LU126604
RECORD_TITLE: Carbamazepine; LC-ESI-QFT; MS2; CE: 60; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1266
COMMENT: DATASET 20200303_ENTACT_RP_MIX504
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 8204
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8202
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Carbamazepine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₅H₁₂N₂O
CH$EXACT_MASS: 236.0950
CH$SMILES: NC(=O)N1C2=CC=CC=C2C=CC2=C1C=CC=C2
CH$IUPAC: InChI=1S/C15H12N2O/c16-15(18)17-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)17/h1-10H,(H2,16,18)
CH$LINK: CAS 298-46-4
CH$LINK: CHEBI 3387
CH$LINK: KEGG C06868
CH$LINK: PUBCHEM CID:2554
CH$LINK: INCHIKEY FFGPTBGBLSHEPO-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 2457

AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 15.734 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 79.0212
MS$FOCUSED_ION: PRECURSOR_M/Z 237.1022
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 20439802.125
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 2.99.2

PK$SPLASH: splash10-0006-0900000000-c9bce8ba5ddce151043c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  91.0542 C7H7+ 1 91.0542 -0.17
  116.0494 C8H6N+ 1 116.0495 -0.72
  117.0572 C8H7N+ 1 117.0573 -0.94
  134.06 C8H8NO+ 1 134.06 -0.4
  152.0622 C12H8+ 1 152.0621 1.1
  165.0699 C13H9+ 1 165.0699 -0.05
  166.0773 C13H10+ 1 166.0777 -2.42
  167.0736 C12H9N+ 1 167.073 4.11
  167.0855 C13H11+ 1 167.0855 -0.1
  168.0809 C12H10N+ 1 168.0808 0.75
  176.0614 C14H8+ 1 176.0621 -3.44
  177.0699 C14H9+ 1 177.0699 -0.13
  178.0644 C13H8N+ 1 178.0651 -4.04
  178.0779 C14H10+ 1 178.0777 0.91
  179.0729 C13H9N+ 1 179.073 -0.09
  190.0655 C14H8N+ 1 190.0651 1.95
  191.073 C14H9N+ 1 191.073 0.21
  192.0809 C14H10N+ 1 192.0808 0.87
  193.0888 C14H11N+ 1 193.0886 1.04
  194.0963 C14H12N+ 1 194.0964 -0.51
  220.0761 C15H10NO+ 1 220.0757 1.81
  237.102 C15H13N2O+ 1 237.1022 -0.91
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  91.0542 42337.5 3
  116.0494 59545.3 4
  117.0572 21654.4 1
  134.06 30114.1 2
  152.0622 64419.4 4
  165.0699 269930.8 19
  166.0773 24878.8 1
  167.0736 53162.7 3
  167.0855 274332.4 19
  168.0809 16364.4 1
  176.0614 21090.2 1
  177.0699 127123 9
  178.0644 21398.5 1
  178.0779 57643.7 4
  179.0729 692904.6 49
  190.0655 46118 3
  191.073 142494.5 10
  192.0809 3976654.8 286
  193.0888 1682010.2 121
  194.0963 13873624 999
  220.0761 14411.7 1
  237.102 26785 1
//