ACCESSION: MSBNK-NaToxAq-NA001179
RECORD_TITLE: 4-Phenyl-3-buten-2-one; LC-ESI-ITFT; MS2; CE: 55%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 55 % (nominal)
AC$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 9.450 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 147.0805
MS$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$SPLASH: splash10-004j-0900000000-92331ff6526c1e38eef4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  79.0542 C6H7+ 1 79.0542 -0.08
  91.0543 C7H7+ 1 91.0542 0.27
  103.0544 C8H7+ 1 103.0542 1.35
  105.0699 C8H9+ 1 105.0699 0.61
  107.049 C7H7O+ 1 107.0491 -1.16
  117.0699 C9H9+ 1 117.0699 -0.11
  119.0491 C8H7O+ 1 119.0491 -0.17
  119.0856 C9H11+ 1 119.0855 0.33
  128.0622 C10H8+ 1 128.0621 0.84
  129.0699 C10H9+ 1 129.0699 0.13
  132.0574 C9H8O+ 1 132.057 2.99
  145.0649 C10H9O+ 1 145.0648 1.01
  147.0805 C10H11O+ 1 147.0804 0.41
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  79.0542 1680.7 4
  91.0543 15085.8 39
  103.0544 2447.2 6
  105.0699 3543.5 9
  107.049 2461.9 6
  117.0699 3639.3 9
  119.0491 2932.9 7
  119.0856 10721.6 28
  128.0622 38451.2 100
  129.0699 381564.5 999
  132.0574 2180.8 5
  145.0649 1583.8 4
  147.0805 215753.8 564
//