ACCESSION: MSBNK-NaToxAq-NA001308
RECORD_TITLE: 4-Phenyl-3-buten-2-one; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+
DATE: 2019.07.31
AUTHORS: Tobias Schulze, Vaidotas Kisielius, Xiaomeng Liang, Mulatu Yohannes Nanusha, Martin Krauss, Helmholtz Centre for Environmental Research GmbH - UFZ, Leipzig, Germany and University of Copenhagen (UCPH), Denmark
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 6

CH$NAME: 4-Phenyl-3-buten-2-one
CH$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$LINK: INCHIKEY BWHOZHOGCMHOBV-BQYQJAHWSA-N
CH$LINK: PUBCHEM CID:637759
CH$LINK: COMPTOX DTXSID1031626

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50x2.1 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5/0 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.430 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 147.0804
MS$FOCUSED_ION: PRECURSOR_M/Z 147.0804
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.12.0

PK$SPLASH: splash10-004i-1900000000-dce09698b5a01a184203
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  77.0387 C6H5+ 1 77.0386 2.04
  79.0543 C6H7+ 1 79.0542 0.58
  91.0543 C7H7+ 1 91.0542 0.86
  103.0543 C8H7+ 1 103.0542 1.05
  105.07 C8H9+ 1 105.0699 1.49
  107.0491 C7H7O+ 1 107.0491 -0.65
  115.0541 C9H7+ 1 115.0542 -0.95
  117.0699 C9H9+ 1 117.0699 0.52
  119.0494 C8H7O+ 1 119.0491 1.87
  119.0858 C9H11+ 1 119.0855 2.25
  127.0544 C10H7+ 1 127.0542 1.44
  128.0622 C10H8+ 1 128.0621 1.01
  129.07 C10H9+ 1 129.0699 0.76
  132.0569 C9H8O+ 1 132.057 -0.72
  145.065 C10H9O+ 1 145.0648 1.11
  147.0806 C10H11O+ 1 147.0804 1.37
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  77.0387 2057.2 15
  79.0543 6709.7 50
  91.0543 24963.1 186
  103.0543 5609 41
  105.07 3136.8 23
  107.0491 2203.4 16
  115.0541 1192.7 8
  117.0699 2976.4 22
  119.0494 1636.4 12
  119.0858 2222.3 16
  127.0544 6000.2 44
  128.0622 133504.3 999
  129.07 90365.9 676
  132.0569 2989 22
  145.065 7187.1 53
  147.0806 7054.8 52
//