ACCESSION: MSBNK-NaToxAq-NA000979
RECORD_TITLE: Valerophenone; LC-ESI-ITFT; MS2; CE: 20%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal)
AC$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$FOCUSED_ION: BASE_PEAK 440.3517
MS$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$SPLASH: splash10-03di-1900000000-f0858512c0d7e3a3df46
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0697 C4H9+ 1 57.0699 -2.29
  79.0543 C6H7+ 1 79.0542 1.05
  85.0649 C5H9O+ 1 85.0648 0.96
  91.0543 C7H7+ 1 91.0542 0.84
  105.07 C8H9+ 1 105.0699 0.97
  107.0492 C7H7O+ 1 107.0491 0.8
  117.07 C9H9+ 1 117.0699 0.96
  119.0856 C9H11+ 1 119.0855 0.94
  121.0649 C8H9O+ 1 121.0648 0.79
  121.101 C9H13+ 1 121.1012 -1.11
  145.1013 C11H13+ 1 145.1012 0.85
  163.1118 C11H15O+ 1 163.1117 0.53
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  57.0697 86002.6 100
  79.0543 7415 8
  85.0649 58368 68
  91.0543 23632.1 27
  105.07 12987.8 15
  107.0492 71802.2 83
  117.07 6612.2 7
  119.0856 4428.3 5
  121.0649 17468.2 20
  121.101 1313.6 1
  145.1013 101168.8 118
  163.1118 855147.6 999
//