ACCESSION: MSBNK-NaToxAq-NA001054
RECORD_TITLE: 4-Phenyl-3-buten-2-one; LC-ESI-ITFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$SPLASH: splash10-004i-0900000000-f859a4f16f4fc4ce3b71
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  69.0336 C4H5O+ 1 69.0335 1.78
  79.0542 C6H7+ 1 79.0542 -0.28
  91.0543 C7H7+ 1 91.0542 0.34
  103.0544 C8H7+ 1 103.0542 2.04
  105.07 C8H9+ 1 105.0699 0.7
  107.0492 C7H7O+ 1 107.0491 0.35
  117.0699 C9H9+ 1 117.0699 0.07
  119.0493 C8H7O+ 1 119.0491 1.6
  119.0855 C9H11+ 1 119.0855 -0.33
  128.0621 C10H8+ 1 128.0621 0.49
  129.0699 C10H9+ 1 129.0699 0.01
  132.0571 C9H8O+ 1 132.057 1.13
  145.065 C10H9O+ 1 145.0648 1.67
  147.0805 C10H11O+ 1 147.0804 0.3
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  69.0336 1226.7 4
  79.0542 3637.8 12
  91.0543 21539 72
  103.0544 2865.3 9
  105.07 4326.4 14
  107.0492 2674.8 9
  117.0699 3848.7 13
  119.0493 3180.4 10
  119.0855 8452.2 28
  128.0621 70225.3 237
  129.0699 295116.8 999
  132.0571 2532.8 8
  145.065 4237.9 14
  147.0805 94255.9 319
//