ACCESSION: MSBNK-NaToxAq-NA001238
RECORD_TITLE: Valerophenone; LC-ESI-ITFT; MS2; CE: 50%; 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 CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal)
AC$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 11.605 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 440.3516
MS$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$SPLASH: splash10-0a4j-6900000000-dcc035b893fa501c9cb6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0698 C4H9+ 1 57.0699 -1.45
  67.0543 C5H7+ 1 67.0542 0.5
  71.0492 C4H7O+ 1 71.0491 0.46
  79.0543 C6H7+ 1 79.0542 1.08
  85.0649 C5H9O+ 1 85.0648 1.09
  91.0543 C7H7+ 1 91.0542 0.86
  93.0702 C7H9+ 1 93.0699 3.49
  105.0699 C8H9+ 1 105.0699 0.4
  107.0492 C7H7O+ 1 107.0491 0.69
  117.07 C9H9+ 1 117.0699 1.39
  119.0856 C9H11+ 1 119.0855 0.53
  121.0649 C8H9O+ 1 121.0648 0.97
  135.1169 C10H15+ 1 135.1168 0.31
  145.1013 C11H13+ 1 145.1012 1.16
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  57.0698 127037.3 800
  67.0543 1229.6 7
  71.0492 908.5 5
  79.0543 12262.5 77
  85.0649 76672.4 483
  91.0543 38282.7 241
  93.0702 946.4 5
  105.0699 19687 124
  107.0492 115995.3 731
  117.07 12082.7 76
  119.0856 7786.6 49
  121.0649 24796.4 156
  135.1169 1118.1 7
  145.1013 158514.5 999
//