ACCESSION: MSBNK-LCSB-LU122405
RECORD_TITLE: Methyl trans-styryl ketone; LC-ESI-QFT; MS2; CE: 75; 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 1224
COMMENT: DATASET 20200303_ENTACT_RP_MIX508
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 10312
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 10307
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Methyl trans-styryl ketone
CH$NAME: Benzylideneacetone
CH$NAME: (E)-4-phenylbut-3-en-2-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C10H10O
CH$EXACT_MASS: 146.0732
CH$SMILES: CC(=O)\C=C\C1=CC=CC=C1
CH$IUPAC: InChI=1S/C10H10O/c1-9(11)7-8-10-5-3-2-4-6-10/h2-8H,1H3/b8-7+
CH$LINK: CAS
122-57-6
CH$LINK: CHEBI
78399
CH$LINK: PUBCHEM
CID:637759
CH$LINK: INCHIKEY
BWHOZHOGCMHOBV-BQYQJAHWSA-N
CH$LINK: CHEMSPIDER
21106584
AC$INSTRUMENT: Q Exactive 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 75
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$CHROMATOGRAPHY: RETENTION_TIME 19.670 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 147.0804
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 1688821.953125
MS$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$SPLASH: splash10-00kf-7900000000-f60c084cfdb97b048336
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0023 C3HO+ 1 53.0022 1.28
53.0386 C4H5+ 1 53.0386 0.61
55.0178 C3H3O+ 1 55.0178 0.06
65.0385 C5H5+ 1 65.0386 -0.68
77.0385 C6H5+ 1 77.0386 -0.9
78.0463 C6H6+ 1 78.0464 -0.93
79.0542 C6H7+ 1 79.0542 -0.08
91.0543 C7H7+ 1 91.0542 0.47
93.0699 C7H9+ 1 93.0699 0.58
95.0491 C6H7O+ 1 95.0491 -0.42
102.0466 C8H6+ 1 102.0464 2.04
103.0543 C8H7+ 1 103.0542 0.35
104.0621 C8H8+ 1 104.0621 0.16
105.0698 C8H9+ 1 105.0699 -0.75
107.0492 C7H7O+ 1 107.0491 0.35
115.0543 C9H7+ 1 115.0542 0.66
117.0699 C9H9+ 1 117.0699 0.33
119.0856 C9H11+ 1 119.0855 0.66
121.0648 C8H9O+ 1 121.0648 0.15
128.0621 C10H8+ 1 128.0621 0.34
129.0698 C10H9+ 1 129.0699 -0.47
131.0493 C9H7O+ 1 131.0491 1.28
132.057 C9H8O+ 1 132.057 0.6
145.0649 C10H9O+ 1 145.0648 0.86
147.0805 C10H11O+ 1 147.0804 0.36
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
53.0023 2635.3 8
53.0386 10318.4 32
55.0178 6447.8 20
65.0385 16957.9 53
77.0385 4230.9 13
78.0463 6124.2 19
79.0542 30189.5 94
91.0543 318244.2 999
93.0699 14796.5 46
95.0491 23030.2 72
102.0466 2095.8 6
103.0543 40661.9 127
104.0621 39339.1 123
105.0698 5096.5 15
107.0492 48758.7 153
115.0543 30299.9 95
117.0699 111249.1 349
119.0856 143183.9 449
121.0648 3394.1 10
128.0621 21763.2 68
129.0698 22309.8 70
131.0493 11220.3 35
132.057 38183.1 119
145.0649 4616.1 14
147.0805 23776.6 74
//
