ACCESSION: MSBNK-NaToxAq-NA000852
RECORD_TITLE: Valerophenone; LC-ESI-ITFT; MS2; CE: 15%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal)
AC$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 11.575 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 163.1116
MS$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$SPLASH: splash10-03di-0900000000-f7632dd539db5ba325d9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0697 C4H9+ 1 57.0699 -2.47
  79.0542 C6H7+ 1 79.0542 -0.34
  85.0648 C5H9O+ 1 85.0648 0.65
  91.0543 C7H7+ 1 91.0542 0.37
  105.0699 C8H9+ 1 105.0699 -0.07
  107.0492 C7H7O+ 1 107.0491 0.71
  117.0699 C9H9+ 1 117.0699 0.36
  119.0855 C9H11+ 1 119.0855 -0.04
  121.0649 C8H9O+ 1 121.0648 0.71
  145.1013 C11H13+ 1 145.1012 0.85
  163.1118 C11H15O+ 1 163.1117 0.41
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  57.0697 41986.2 29
  79.0542 3426.3 2
  85.0648 33955.1 23
  91.0543 8019.6 5
  105.0699 3653.3 2
  107.0492 32470.7 22
  117.0699 1814.8 1
  119.0855 2083.5 1
  121.0649 7645.5 5
  145.1013 44245.1 31
  163.1118 1419183.2 999
//