MassBank Record: SM828202



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


ACCESSION: SM828202
RECORD_TITLE: Benzanthrone; 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 8282

CH$NAME: Benzanthrone CH$NAME: 1,9-Benz-10-anthrone CH$NAME: Benzo[a]phenalen-7-one CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C17H10O CH$EXACT_MASS: 230.07316 CH$SMILES: O=C1c2ccccc2-c2cccc3cccc1c23 CH$IUPAC: InChI=1S/C17H10O/c18-17-14-8-2-1-7-12(14)13-9-3-5-11-6-4-10-15(17)16(11)13/h1-10H CH$LINK: CAS 82-05-3 CH$LINK: PUBCHEM CID:6697 CH$LINK: INCHIKEY HUKPVYBUJRAUAG-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 6442
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 12.359 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 231.0803 MS$FOCUSED_ION: PRECURSOR_M/Z 231.0804 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$SPLASH: splash10-001i-0090000000-ab5a6c0ea9c6fb83eb04 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 202.0777 C16H10+ 1 202.0777 -0.16 203.0856 C16H11+ 1 203.0855 0.31 230.0722 C17H10O+ 1 230.0726 -1.81 231.0805 C17H11O+ 1 231.0804 0.33 PK$NUM_PEAK: 4 PK$PEAK: m/z int. rel.int. 202.0777 8780502 21 203.0856 9801012 24 230.0722 726415.8 1 231.0805 404766912 999 //