ACCESSION: MSBNK-CASMI_2016-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, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
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
CH$LINK: COMPTOX
DTXSID4025662
AC$INSTRUMENT: Q Exactive Plus 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 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
//
