ACCESSION: MSBNK-NaToxAq-NA001693
RECORD_TITLE: 4-Phenyl-3-buten-2-one; LC-ESI-ITFT; MS2; CE: 120%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal)
AC$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$SPLASH: splash10-004i-2900000000-93902ace726c9991aa13
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0385 C5H5+ 1 65.0386 -1.33
  69.0337 C4H5O+ 1 69.0335 3.74
  77.0386 C6H5+ 1 77.0386 0.47
  79.0543 C6H7+ 1 79.0542 1.25
  91.0542 C7H7+ 1 91.0542 0.22
  103.0544 C8H7+ 1 103.0542 1.61
  105.0703 C8H9+ 1 105.0699 4.3
  115.0547 C9H7+ 1 115.0542 4
  117.0698 C9H9+ 1 117.0699 -0.5
  126.0465 C10H6+ 1 126.0464 0.83
  127.0542 C10H7+ 1 127.0542 -0.14
  128.0621 C10H8+ 1 128.0621 0.69
  129.0699 C10H9+ 1 129.0699 0.56
  131.0492 C9H7O+ 1 131.0491 0.62
  132.0572 C9H8O+ 1 132.057 1.66
  145.0651 C10H9O+ 1 145.0648 2.02
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  65.0385 1920 14
  69.0337 1012 7
  77.0386 10911.2 84
  79.0543 5816.7 45
  91.0542 21260.8 164
  103.0544 5951.8 46
  105.0703 1067.5 8
  115.0547 1247.6 9
  117.0698 1451.2 11
  126.0465 1941.7 15
  127.0542 12748.4 98
  128.0621 128760.5 999
  129.0699 10982.5 85
  131.0492 2956 22
  132.0572 1531.3 11
  145.0651 5180.8 40
//