ACCESSION: MSBNK-LCSB-LU039302
RECORD_TITLE: Fabesetron; LC-ESI-QFT; MS2; CE: 30; 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 393
COMMENT: DATASET 20200303_ENTACT_RP_MIX505
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 8063
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8062
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Fabesetron
CH$NAME: (7R)-10-methyl-7-[(5-methyl-1H-imidazol-4-yl)methyl]-8,9-dihydro-7H-pyrido[1,2-a]indol-6-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₈H₁₉N₃O
CH$EXACT_MASS: 293.1528
CH$SMILES: Cc1[nH]cnc1C[C@H]1CCc2c(C)c3ccccc3n2C1=O
CH$IUPAC: InChI=1S/C18H19N3O/c1-11-14-5-3-4-6-17(14)21-16(11)8-7-13(18(21)22)9-15-12(2)19-10-20-15/h3-6,10,13H,7-9H2,1-2H3,(H,19,20)/t13-/m1/s1
CH$LINK: CAS 15091-34-6
CH$LINK: CHEBI 31588
CH$LINK: PUBCHEM CID:208947
CH$LINK: INCHIKEY AEKQMJRJRAHOAP-CYBMUJFWSA-N
CH$LINK: CHEMSPIDER 181040

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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 15.378 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 294.1601
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 28109865.5
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$SPLASH: splash10-0006-0090000000-077e168ea90272468d56
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  95.0604 C5H7N2+ 1 95.0604 -0.17
  96.068 C5H8N2+ 1 96.0682 -1.73
  121.076 C7H9N2+ 1 121.076 -0.53
  135.0916 C8H11N2+ 1 135.0917 -0.54
  137.071 C7H9N2O+ 1 137.0709 0.58
  144.0806 C10H10N+ 1 144.0808 -1.11
  146.0964 C10H12N+ 1 146.0964 -0.12
  149.071 C8H9N2O+ 1 149.0709 0.42
  158.0965 C11H12N+ 1 158.0964 0.57
  182.0967 C13H12N+ 1 182.0964 1.55
  200.107 C13H14NO+ 1 200.107 0.09
  212.1073 C14H14NO+ 1 212.107 1.67
  266.1651 C17H20N3+ 1 266.1652 -0.44
  276.1494 C18H18N3+ 1 276.1495 -0.47
  294.16 C18H20N3O+ 1 294.1601 -0.14
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  95.0604 535549.7 23
  96.068 29251.9 1
  121.076 25084.8 1
  135.0916 25432.6 1
  137.071 158925.8 6
  144.0806 117156.9 5
  146.0964 57708.6 2
  149.071 1884664.5 81
  158.0965 126031.5 5
  182.0967 33683.5 1
  200.107 100441.6 4
  212.1073 34656.4 1
  266.1651 49925.1 2
  276.1494 46351 2
  294.16 23011424 999
//