ACCESSION: MSBNK-NaToxAq-NA001691
RECORD_TITLE: 4-Phenyl-3-buten-2-one; LC-ESI-ITFT; MS2; CE: 110%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 110 % (nominal)
AC$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$SPLASH: splash10-004i-1900000000-9c32abd03aba0393a47b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0385 C5H5+ 1 65.0386 -1.91
  77.0386 C6H5+ 1 77.0386 0.47
  79.0543 C6H7+ 1 79.0542 0.38
  91.0542 C7H7+ 1 91.0542 -0.2
  103.0542 C8H7+ 1 103.0542 0.13
  105.07 C8H9+ 1 105.0699 0.88
  115.0539 C9H7+ 1 115.0542 -3.23
  117.0699 C9H9+ 1 117.0699 0.35
  126.0461 C10H6+ 1 126.0464 -2.02
  127.0543 C10H7+ 1 127.0542 0.52
  128.0621 C10H8+ 1 128.0621 0.21
  129.0699 C10H9+ 1 129.0699 0.09
  131.049 C9H7O+ 1 131.0491 -1.12
  132.0571 C9H8O+ 1 132.057 1.08
  145.0648 C10H9O+ 1 145.0648 -0.18
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  65.0385 1464.7 9
  77.0386 8724.5 56
  79.0543 8543.8 55
  91.0542 26024.5 168
  103.0542 6497.2 42
  105.07 1634.9 10
  115.0539 1817.1 11
  117.0699 1849.2 11
  126.0461 1615.9 10
  127.0543 11872.1 76
  128.0621 154519.8 999
  129.0699 24948.9 161
  131.049 2633.7 17
  132.0571 1789.7 11
  145.0648 7388.1 47
//