ACCESSION: MSBNK-LCSB-LU126606
RECORD_TITLE: Carbamazepine; LC-ESI-QFT; MS2; CE: 90; 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 8180
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8179
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 24467654.5
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$SPLASH: splash10-0006-0900000000-ee4fac61627e460e668c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0385 C5H5+ 1 65.0386 -0.57
  89.0386 C7H5+ 1 89.0386 -0.21
  91.0542 C7H7+ 1 91.0542 0.08
  115.0541 C9H7+ 1 115.0542 -0.92
  116.0495 C8H6N+ 1 116.0495 -0.19
  117.0573 C8H7N+ 1 117.0573 -0.22
  128.0495 C9H6N+ 1 128.0495 0.45
  128.062 C10H8+ 1 128.0621 -0.53
  134.0599 C8H8NO+ 1 134.06 -0.97
  139.0542 C11H7+ 1 139.0542 -0.38
  140.0493 C10H6N+ 1 140.0495 -1.42
  141.07 C11H9+ 1 141.0699 0.53
  146.0603 C9H8NO+ 1 146.06 1.63
  152.0621 C12H8+ 1 152.0621 0.1
  153.07 C12H9+ 1 153.0699 0.51
  154.0652 C11H8N+ 1 154.0651 0.45
  155.0731 C11H9N+ 1 155.073 1.26
  165.0699 C13H9+ 1 165.0699 0.32
  166.0653 C12H8N+ 1 166.0651 1.09
  166.0776 C13H10+ 1 166.0777 -0.49
  167.073 C12H9N+ 1 167.073 0.37
  167.0851 C13H11+ 1 167.0855 -2.75
  168.057 C12H8O+ 1 168.057 -0.04
  168.0806 C12H10N+ 1 168.0808 -0.89
  169.0648 C12H9O+ 1 169.0648 0.34
  176.062 C14H8+ 1 176.0621 -0.06
  177.0574 C13H7N+ 1 177.0573 0.31
  177.0699 C14H9+ 1 177.0699 0.3
  178.0652 C13H8N+ 1 178.0651 0.33
  178.0777 C14H10+ 1 178.0777 0.05
  179.0729 C13H9N+ 1 179.073 -0.26
  180.0806 C13H10N+ 1 180.0808 -1
  183.068 C12H9NO+ 1 183.0679 0.7
  183.0802 C13H11O+ 1 183.0804 -1.15
  184.0757 C12H10NO+ 1 184.0757 -0.12
  190.0653 C14H8N+ 1 190.0651 0.75
  191.0731 C14H9N+ 1 191.073 0.61
  192.0809 C14H10N+ 1 192.0808 0.39
  193.0886 C14H11N+ 1 193.0886 0.01
  194.0963 C14H12N+ 1 194.0964 -0.51
  196.0752 C13H10NO+ 1 196.0757 -2.37
  210.0911 C14H12NO+ 1 210.0913 -1
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  65.0385 78990.4 14
  89.0386 111327 19
  91.0542 206371.4 36
  115.0541 25475.6 4
  116.0495 174802.3 31
  117.0573 228878.8 40
  128.0495 50103.4 8
  128.062 26114.7 4
  134.0599 62554.4 11
  139.0542 41564.6 7
  140.0493 23263.8 4
  141.07 18861.1 3
  146.0603 7731.9 1
  152.0621 703227.6 125
  153.07 19008.7 3
  154.0652 10496.7 1
  155.0731 5624.2 1
  165.0699 2066796.4 367
  166.0653 132986.8 23
  166.0776 168036.7 29
  167.073 790836.4 140
  167.0851 217315.4 38
  168.057 29654.9 5
  168.0806 53532.7 9
  169.0648 141213.6 25
  176.062 185974.7 33
  177.0574 172879.3 30
  177.0699 138619.7 24
  178.0652 429672.2 76
  178.0777 136173.8 24
  179.0729 3161494.2 562
  180.0806 17718.2 3
  183.068 21799.3 3
  183.0802 13695.4 2
  184.0757 13086.5 2
  190.0653 434422.2 77
  191.0731 1418745.1 252
  192.0809 2526855.8 449
  193.0886 5617093.5 999
  194.0963 2511867.5 446
  196.0752 31293.7 5
  210.0911 7038 1
//