MassBank Record: SM802903



 Anthrone; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure


ACCESSION: SM802903
RECORD_TITLE: Anthrone; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, EL et al. Critical Assessment of Small Molecule Identification 2016 - Automated Methods. Submitted.
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8029

CH$NAME: Anthrone CH$NAME: 10H-anthracen-9-one CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C14H10O CH$EXACT_MASS: 194.07316 CH$SMILES: O=C1C2=CC=CC=C2CC2=CC=CC=C12 CH$IUPAC: InChI=1S/C14H10O/c15-14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)14/h1-8H,9H2 CH$LINK: CAS 90-44-8 CH$LINK: CHEBI 33835 CH$LINK: PUBCHEM CID:7018 CH$LINK: INCHIKEY RJGDLRCDCYRQOQ-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 6751
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 11.341 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 65.0597 MS$FOCUSED_ION: PRECURSOR_M/Z 195.0804 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-0002-0900000000-9128dfbdfe1141dbaf95 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 55.0544 C4H7+ 1 55.0542 3.19 57.07 C4H9+ 1 57.0699 2.95 69.0699 C5H9+ 1 69.0699 0.84 71.0856 C5H11+ 1 71.0855 0.86 83.0855 C6H11+ 1 83.0855 -0.22 89.0598 C4H9O2+ 1 89.0597 1.12 133.0283 C8H5O2+ 1 133.0284 -0.58 135.0441 C8H7O2+ 1 135.0441 0.65 152.0619 C12H8+ 1 152.0621 -0.7 165.0696 C13H9+ 1 165.0699 -1.48 166.0776 C13H10+ 1 166.0777 -0.43 167.0855 C13H11+ 1 167.0855 0.05 176.0619 C14H8+ 1 176.0621 -0.82 177.0699 C14H9+ 1 177.0699 -0.1 178.0777 C14H10+ 1 178.0777 -0.08 181.0646 C13H9O+ 1 181.0648 -0.82 194.0727 C14H10O+ 1 194.0726 0.42 195.0805 C14H11O+ 1 195.0804 0.28 205.0761 C14H9N2+ 1 205.076 0.38 PK$NUM_PEAK: 19 PK$PEAK: m/z int. rel.int. 55.0544 69531.9 5 57.07 198430.6 16 69.0699 497465.7 41 71.0856 164784.8 13 83.0855 96540.5 8 89.0598 15629.6 1 133.0283 26717.2 2 135.0441 25294.4 2 152.0619 86356.6 7 165.0696 111554.7 9 166.0776 40170.6 3 167.0855 218818.6 18 176.0619 44895 3 177.0699 1073472.4 89 178.0777 266014 22 181.0646 323571.2 26 194.0727 483693.2 40 195.0805 11990888 999 205.0761 48160.3 4 //