ACCESSION: MSBNK-LCSB-LU122401
RECORD_TITLE: Methyl trans-styryl ketone; LC-ESI-QFT; MS2; CE: 15; 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 10360
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 10356
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$MASS_SPECTROMETRY: COLLISION_ENERGY 15
AC$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 2009481.75
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$SPLASH: splash10-00kb-1900000000-487f3b259e15a1839e5f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0178 C3H3O+ 1 55.0178 -0.36
  69.0335 C4H5O+ 1 69.0335 0.46
  79.0542 C6H7+ 1 79.0542 -0.85
  91.0543 C7H7+ 1 91.0542 0.47
  93.0699 C7H9+ 1 93.0699 0.08
  103.0542 C8H7+ 1 103.0542 -0.17
  104.0621 C8H8+ 1 104.0621 0.53
  105.07 C8H9+ 1 105.0699 0.71
  107.049 C7H7O+ 1 107.0491 -1.5
  117.0699 C9H9+ 1 117.0699 0.07
  119.0856 C9H11+ 1 119.0855 0.53
  128.0621 C10H8+ 1 128.0621 0.34
  129.0699 C10H9+ 1 129.0699 0.24
  132.0569 C9H8O+ 1 132.057 -0.79
  147.0805 C10H11O+ 1 147.0804 0.15
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  55.0178 4146.1 8
  69.0335 5077.1 9
  79.0542 6442.9 12
  91.0543 106274.3 208
  93.0699 2979.1 5
  103.0542 4221.9 8
  104.0621 2873.5 5
  105.07 4764.3 9
  107.049 9383.5 18
  117.0699 37935.8 74
  119.0856 420432.2 823
  128.0621 3803.1 7
  129.0699 48974.9 95
  132.0569 11854.4 23
  147.0805 510317 999
//