ACCESSION: MSBNK-NaToxAq-NA001566
RECORD_TITLE: 4-Phenyl-3-buten-2-one; LC-ESI-ITFT; MS2; CE: 85%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 85 % (nominal)
AC$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 9.231 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$SPLASH: splash10-004i-0900000000-d0051a30181a81fbb31c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  69.0335 C4H5O+ 1 69.0335 -0.27
  77.0386 C6H5+ 1 77.0386 0.83
  79.0543 C6H7+ 1 79.0542 0.54
  91.0542 C7H7+ 1 91.0542 -0.27
  103.0542 C8H7+ 1 103.0542 0.03
  105.0332 C7H5O+ 1 105.0335 -3.21
  105.0698 C8H9+ 1 105.0699 -1.12
  107.0492 C7H7O+ 1 107.0491 0.71
  115.054 C9H7+ 1 115.0542 -2.36
  117.0698 C9H9+ 1 117.0699 -1.03
  119.0491 C8H7O+ 1 119.0491 -0.36
  119.0853 C9H11+ 1 119.0855 -2.23
  127.0541 C10H7+ 1 127.0542 -0.65
  128.0621 C10H8+ 1 128.0621 0
  129.0698 C10H9+ 1 129.0699 -0.48
  131.049 C9H7O+ 1 131.0491 -1.34
  132.057 C9H8O+ 1 132.057 0.4
  145.0648 C10H9O+ 1 145.0648 -0.11
  147.0804 C10H11O+ 1 147.0804 -0.61
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  69.0335 3057.2 8
  77.0386 5738.2 15
  79.0543 16415.5 44
  91.0542 63054 172
  103.0542 14502.2 39
  105.0332 2924.5 8
  105.0698 12180.4 33
  107.0492 4711.2 12
  115.054 3239.9 8
  117.0698 7871 21
  119.0491 2394.2 6
  119.0853 7174 19
  127.0541 14624.6 40
  128.0621 365024.9 999
  129.0698 352863.6 965
  131.049 2351.9 6
  132.057 9146.3 25
  145.0648 19990.7 54
  147.0804 34350.3 94
//