ACCESSION: MSBNK-LCSB-LU039353
RECORD_TITLE: Fabesetron; LC-ESI-QFT; MS2; CE: 45; 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_MIX499
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 3679
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3675
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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 15.358 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 112.9855
MS$FOCUSED_ION: PRECURSOR_M/Z 292.1455
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 2777354.212646
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$SPLASH: splash10-053s-4900000000-eb2a43e84552e8318ba3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  81.0457 C4H5N2- 1 81.0458 -1.05
  129.0584 C9H7N- 1 129.0584 0.4
  130.0663 C9H8N- 1 130.0662 0.22
  131.0376 C8H5NO- 1 131.0377 -0.6
  142.066 C10H8N- 1 142.0662 -1.31
  144.0817 C10H10N- 1 144.0819 -0.89
  156.0817 C11H10N- 1 156.0819 -0.83
  158.0613 C10H8NO- 1 158.0611 0.74
  170.0975 C12H12N- 1 170.0975 -0.39
  180.0814 C13H10N- 1 180.0819 -2.4
  196.0766 C13H10NO- 1 196.0768 -1.14
  198.0924 C13H12NO- 1 198.0924 -0.39
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  81.0457 595136.2 999
  129.0584 2355.1 3
  130.0663 12682.9 21
  131.0376 2297.7 3
  142.066 16062.7 26
  144.0817 167969.2 281
  156.0817 543063.8 911
  158.0613 4362.7 7
  170.0975 93570 157
  180.0814 2649.8 4
  196.0766 13769 23
  198.0924 414761.3 696
//