ACCESSION: MSBNK-NaToxAq-NA001306
RECORD_TITLE: 4-Phenyl-3-buten-2-one; LC-ESI-ITFT; MS2; CE: 80%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal)
AC$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 9.430 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 147.0804
MS$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$SPLASH: splash10-004i-0900000000-898228abd5f05e253cef
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  69.0337 C4H5O+ 1 69.0335 2.32
  77.0384 C6H5+ 1 77.0386 -2.32
  79.0543 C6H7+ 1 79.0542 1.16
  91.0543 C7H7+ 1 91.0542 0.27
  103.0543 C8H7+ 1 103.0542 0.24
  105.0699 C8H9+ 1 105.0699 -0.18
  107.0491 C7H7O+ 1 107.0491 -0.44
  115.0544 C9H7+ 1 115.0542 1.17
  117.07 C9H9+ 1 117.0699 0.65
  119.0492 C8H7O+ 1 119.0491 0.72
  119.0855 C9H11+ 1 119.0855 -0.12
  127.0544 C10H7+ 1 127.0542 1.14
  128.0622 C10H8+ 1 128.0621 0.89
  129.0699 C10H9+ 1 129.0699 0.52
  132.0572 C9H8O+ 1 132.057 1.71
  145.0649 C10H9O+ 1 145.0648 0.79
  147.0806 C10H11O+ 1 147.0804 0.85
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  69.0337 1098 6
  77.0384 1708.2 9
  79.0543 6197.3 34
  91.0543 28722 161
  103.0543 5965.7 33
  105.0699 5098.8 28
  107.0491 1924.6 10
  115.0544 1111.4 6
  117.07 5226.3 29
  119.0492 1505.7 8
  119.0855 4097.1 22
  127.0544 3830.9 21
  128.0622 135862.9 761
  129.0699 178127.7 999
  132.0572 3485 19
  145.0649 6758.7 37
  147.0806 24994.7 140
//