ACCESSION: MSBNK-NaToxAq-NA001813
RECORD_TITLE: 4-Phenyl-3-buten-2-one; LC-ESI-ITFT; MS2; CE: 125%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 125 % (nominal)
AC$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 9.431 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$SPLASH: splash10-004i-2900000000-4c2e72c33136555ecc79
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0387 C5H5+ 1 65.0386 1.56
  77.0386 C6H5+ 1 77.0386 0.53
  79.0543 C6H7+ 1 79.0542 1.27
  91.0543 C7H7+ 1 91.0542 0.26
  95.0492 C6H7O+ 1 95.0491 0.84
  103.0544 C8H7+ 1 103.0542 1.32
  126.0464 C10H6+ 1 126.0464 0.06
  127.0543 C10H7+ 1 127.0542 0.76
  128.0621 C10H8+ 1 128.0621 0.62
  129.07 C10H9+ 1 129.0699 1.07
  131.0491 C9H7O+ 1 131.0491 -0.53
  145.0649 C10H9O+ 1 145.0648 0.96
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  65.0387 2639.9 21
  77.0386 11170.9 90
  79.0543 5870.9 47
  91.0543 20455.2 165
  95.0492 1252.6 10
  103.0544 4758.8 38
  126.0464 2149.5 17
  127.0543 11621.3 93
  128.0621 123744.3 999
  129.07 7503.6 60
  131.0491 2999.7 24
  145.0649 4586.2 37
//