ACCESSION: MSBNK-NaToxAq-NA001689
RECORD_TITLE: 4-Phenyl-3-buten-2-one; LC-ESI-ITFT; MS2; CE: 100%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100 % (nominal)
AC$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 9.421 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$SPLASH: splash10-004i-1900000000-b320ecda00ed12be8303
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  77.0385 C6H5+ 1 77.0386 -0.72
  79.0543 C6H7+ 1 79.0542 0.57
  91.0542 C7H7+ 1 91.0542 -0.12
  103.0543 C8H7+ 1 103.0542 0.94
  105.0698 C8H9+ 1 105.0699 -0.42
  115.0542 C9H7+ 1 115.0542 -0.64
  119.0857 C9H11+ 1 119.0855 1.71
  127.0542 C10H7+ 1 127.0542 -0.14
  128.0621 C10H8+ 1 128.0621 0.21
  129.0699 C10H9+ 1 129.0699 -0.15
  131.049 C9H7O+ 1 131.0491 -1.12
  132.057 C9H8O+ 1 132.057 0.5
  145.0647 C10H9O+ 1 145.0648 -0.92
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  77.0385 3862.2 22
  79.0543 8057.3 46
  91.0542 30849.8 178
  103.0543 6129.2 35
  105.0698 3155.9 18
  115.0542 1783.9 10
  119.0857 1526.6 8
  127.0542 9401.1 54
  128.0621 172756.6 999
  129.0699 58742.1 339
  131.049 2546.2 14
  132.057 2390.2 13
  145.0647 8135.9 47
//