ACCESSION: MSBNK-LCSB-LU122402
RECORD_TITLE: Methyl trans-styryl ketone; LC-ESI-QFT; MS2; CE: 30; 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 10386
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 10382
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 2186853.96875
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$SPLASH: splash10-00kb-1900000000-2bfc775f34b27059a3c6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0179 C3H3O+ 1 55.0178 0.54
  65.0386 C5H5+ 1 65.0386 0.37
  69.0335 C4H5O+ 1 69.0335 0.01
  79.0543 C6H7+ 1 79.0542 0.59
  91.0543 C7H7+ 1 91.0542 0.3
  93.0697 C7H9+ 1 93.0699 -1.8
  103.0544 C8H7+ 1 103.0542 1.46
  104.0622 C8H8+ 1 104.0621 1.11
  105.07 C8H9+ 1 105.0699 1.36
  107.049 C7H7O+ 1 107.0491 -1.5
  115.0543 C9H7+ 1 115.0542 0.53
  117.0699 C9H9+ 1 117.0699 0.01
  119.0856 C9H11+ 1 119.0855 0.53
  128.0622 C10H8+ 1 128.0621 0.94
  129.0699 C10H9+ 1 129.0699 0.24
  132.057 C9H8O+ 1 132.057 0.6
  145.0648 C10H9O+ 1 145.0648 0.01
  147.0805 C10H11O+ 1 147.0804 0.15
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  55.0179 3681.5 7
  65.0386 1869.4 3
  69.0335 4654.1 9
  79.0543 6497.6 12
  91.0543 101537.1 199
  93.0697 1985.7 3
  103.0544 3417.5 6
  104.0622 3580 7
  105.07 4838.2 9
  107.049 8765.7 17
  115.0543 1920.3 3
  117.0699 42325.7 83
  119.0856 421285.4 828
  128.0622 4924.2 9
  129.0699 41697.1 81
  132.057 11565.9 22
  145.0648 2655.1 5
  147.0805 508039.6 999
//