ACCESSION: MSBNK-LCSB-LU122406
RECORD_TITLE: Methyl trans-styryl ketone; LC-ESI-QFT; MS2; CE: 90; 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 10297
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 10295
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 90
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$FOCUSED_ION: PRECURSOR_INTENSITY 1652640.390625
MS$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$SPLASH: splash10-00kf-9700000000-7635dca462202bafddcb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0023 C3HO+ 1 53.0022 1.71
53.0386 C4H5+ 1 53.0386 1.33
55.0178 C3H3O+ 1 55.0178 -0.57
65.0386 C5H5+ 1 65.0386 0.02
67.0542 C5H7+ 1 67.0542 -0.79
77.0386 C6H5+ 1 77.0386 -0.11
78.0464 C6H6+ 1 78.0464 0.05
79.0542 C6H7+ 1 79.0542 -0.08
91.0543 C7H7+ 1 91.0542 0.3
93.07 C7H9+ 1 93.0699 0.9
95.0491 C6H7O+ 1 95.0491 0.06
102.0465 C8H6+ 1 102.0464 0.91
103.0543 C8H7+ 1 103.0542 0.28
104.062 C8H8+ 1 104.0621 -0.06
107.0492 C7H7O+ 1 107.0491 0.21
115.0543 C9H7+ 1 115.0542 0.4
117.0699 C9H9+ 1 117.0699 0.07
119.0856 C9H11+ 1 119.0855 0.46
128.062 C10H8+ 1 128.0621 -0.49
129.0698 C10H9+ 1 129.0699 -0.35
131.0492 C9H7O+ 1 131.0491 0.23
132.0571 C9H8O+ 1 132.057 1.06
145.065 C10H9O+ 1 145.0648 1.7
147.0804 C10H11O+ 1 147.0804 0.05
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
53.0023 2926.6 9
53.0386 19261.8 64
55.0178 4768.9 16
65.0386 39598.8 132
67.0542 3122.9 10
77.0386 6048.1 20
78.0464 17804.2 59
79.0542 26818.6 90
91.0543 297512 999
93.07 13743.6 46
95.0491 41301.1 138
102.0465 3668 12
103.0543 48390.9 162
104.062 42196.9 141
107.0492 34581 116
115.0543 34702.3 116
117.0699 75872.7 254
119.0856 47973.6 161
128.062 26709.3 89
129.0698 9740 32
131.0492 22330.6 74
132.0571 26240.9 88
145.065 3558.3 11
147.0804 6835.3 22
//
