ACCESSION: MSBNK-LCSB-LU122404
RECORD_TITLE: Methyl trans-styryl ketone; LC-ESI-QFT; MS2; CE: 60; 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 10338
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 10333
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 60
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$FOCUSED_ION: PRECURSOR_INTENSITY 2253316.375
MS$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$SPLASH: splash10-014l-4900000000-dab54f5dd063a569cc19
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 1 53.0022 1.06
53.0387 C4H5+ 1 53.0386 1.98
55.0179 C3H3O+ 1 55.0178 0.68
65.0386 C5H5+ 1 65.0386 0.14
67.0541 C5H7+ 1 67.0542 -2.39
69.0335 C4H5O+ 1 69.0335 -0.54
79.0542 C6H7+ 1 79.0542 0.21
91.0543 C7H7+ 1 91.0542 0.64
93.0699 C7H9+ 1 93.0699 0.41
95.0492 C6H7O+ 1 95.0491 0.46
103.0543 C8H7+ 1 103.0542 0.5
104.0621 C8H8+ 1 104.0621 0.75
105.0699 C8H9+ 1 105.0699 0.42
107.0492 C7H7O+ 1 107.0491 0.78
115.0543 C9H7+ 1 115.0542 0.99
117.0699 C9H9+ 1 117.0699 0.59
119.0856 C9H11+ 1 119.0855 0.85
121.065 C8H9O+ 1 121.0648 1.34
128.062 C10H8+ 1 128.0621 -0.01
129.0699 C10H9+ 1 129.0699 0.48
131.049 C9H7O+ 1 131.0491 -0.82
132.057 C9H8O+ 1 132.057 0.48
145.065 C10H9O+ 1 145.0648 1.28
147.0805 C10H11O+ 1 147.0804 0.67
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
53.0022 2444.6 7
53.0387 2565.7 8
55.0179 6081.9 19
65.0386 4602.8 14
67.0541 1726.9 5
69.0335 6750.7 21
79.0542 27003.8 86
91.0543 288644.6 925
93.0699 16529.4 53
95.0492 10357.2 33
103.0543 28688 92
104.0621 21594.4 69
105.0699 5891.7 18
107.0492 41395.3 132
115.0543 16530.5 53
117.0699 117906.9 378
119.0856 311496 999
121.065 2859.1 9
128.062 17450.9 55
129.0699 49392.9 158
131.049 3871.9 12
132.057 36355.9 116
145.065 5112.9 16
147.0805 101865.6 326
//
