ACCESSION: MSBNK-NaToxAq-NA001359
RECORD_TITLE: Valerophenone; LC-ESI-ITFT; MS2; CE: 70%; 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 19

CH$NAME: Valerophenone
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₁H₁₄O
CH$EXACT_MASS: 162.1045
CH$SMILES: CCCCC(=O)C1=CC=CC=C1
CH$IUPAC: InChI=1S/C11H14O/c1-2-3-9-11(12)10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3
CH$LINK: INCHIKEY XKGLSKVNOSHTAD-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:66093
CH$LINK: COMPTOX DTXSID0061406

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$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal)
AC$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 11.599 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 440.3519
MS$FOCUSED_ION: PRECURSOR_M/Z 163.1117
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$SPLASH: splash10-056u-9500000000-2a59973769e4dd09cb2b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0698 C4H9+ 1 57.0699 -1.08
  77.0386 C6H5+ 1 77.0386 0.06
  79.0543 C6H7+ 1 79.0542 1.16
  85.065 C5H9O+ 1 85.0648 1.92
  91.0543 C7H7+ 1 91.0542 1.03
  103.0543 C8H7+ 1 103.0542 0.75
  105.0699 C8H9+ 1 105.0699 0.4
  107.0492 C7H7O+ 1 107.0491 0.85
  117.0701 C9H9+ 1 117.0699 1.49
  121.0649 C8H9O+ 1 121.0648 0.66
  130.0777 C10H10+ 1 130.0777 0.28
  145.1014 C11H13+ 1 145.1012 1.78
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  57.0698 7945.6 183
  77.0386 2290.9 53
  79.0543 43173.3 999
  85.065 1444.5 33
  91.0543 22093.9 511
  103.0543 6623 153
  105.0699 5607.9 129
  107.0492 16354.9 378
  117.0701 8936.7 206
  121.0649 1078.6 24
  130.0777 2815.5 65
  145.1014 3900.1 90
//