MassBank Record: SM817401



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


ACCESSION: SM817401
RECORD_TITLE: Benzylidenacetone; 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 8174

CH$NAME: Benzylidenacetone CH$NAME: 4-Phenyl-but-3-en-2-one CH$NAME: 4-phenylbut-3-en-2-one CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C10H10O CH$EXACT_MASS: 146.07316 CH$SMILES: CC(=O)C=CC1=CC=CC=C1 CH$IUPAC: InChI=1S/C10H10O/c1-9(11)7-8-10-5-3-2-4-6-10/h2-8H,1H3 CH$LINK: CAS 937-53-1 CH$LINK: PUBCHEM CID:15909 CH$LINK: INCHIKEY BWHOZHOGCMHOBV-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 15120
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 9.203 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 147.0802 MS$FOCUSED_ION: PRECURSOR_M/Z 147.0804 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$SPLASH: splash10-002b-0900000000-c9b5a6eed8a7aec0303a PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 69.0335 C4H5O+ 1 69.0335 0.63 79.0542 C6H7+ 1 79.0542 -0.05 91.0542 C7H7+ 1 91.0542 -0.51 103.0542 C8H7+ 1 103.0542 -0.54 105.0334 C7H5O+ 1 105.0335 -0.67 105.0698 C8H9+ 1 105.0699 -0.39 107.049 C7H7O+ 1 107.0491 -1.01 115.0541 C9H7+ 1 115.0542 -1.25 117.0699 C9H9+ 1 117.0699 0.34 119.049 C8H7O+ 1 119.0491 -1.06 119.0855 C9H11+ 1 119.0855 -0.16 127.0543 C10H7+ 1 127.0542 0.71 128.062 C10H8+ 1 128.0621 -0.31 129.0698 C10H9+ 1 129.0699 -0.43 132.0571 C9H8O+ 1 132.057 0.64 145.0647 C10H9O+ 1 145.0648 -0.94 147.0803 C10H11O+ 1 147.0804 -0.73 155.0603 C10H7N2+ 1 155.0604 -0.38 PK$NUM_PEAK: 18 PK$PEAK: m/z int. rel.int. 69.0335 104108 6 79.0542 31333.2 1 91.0542 400334.4 25 103.0542 167911.4 10 105.0334 27963.2 1 105.0698 92191.7 5 107.049 66733.4 4 115.0541 18475.2 1 117.0699 104869.2 6 119.049 30905.8 1 119.0855 359699.8 22 127.0543 53439.8 3 128.062 1233843.6 78 129.0698 14157658 900 132.0571 42560.7 2 145.0647 139028.5 8 147.0803 15707467 999 155.0603 146826.6 9 //