ACCESSION: MSBNK-NaToxAq-NA001867
RECORD_TITLE: Valerophenone; LC-ESI-ITFT; MS2; CE: 80%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal)
AC$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$FOCUSED_ION: BASE_PEAK 440.3515
MS$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$SPLASH: splash10-0a4j-6900000000-b5893bbed00215017cce
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0698 C4H9+ 1 57.0699 -0.7
  67.0543 C5H7+ 1 67.0542 1.26
  79.0543 C6H7+ 1 79.0542 0.69
  85.0648 C5H9O+ 1 85.0648 0.67
  91.0543 C7H7+ 1 91.0542 0.51
  105.0699 C8H9+ 1 105.0699 0.59
  107.0492 C7H7O+ 1 107.0491 0.61
  117.07 C9H9+ 1 117.0699 1.34
  119.0857 C9H11+ 1 119.0855 1.37
  121.0649 C8H9O+ 1 121.0648 0.58
  121.1012 C9H13+ 1 121.1012 0.45
  135.1167 C10H15+ 1 135.1168 -1.06
  145.1013 C11H13+ 1 145.1012 0.58
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  57.0698 138388.6 801
  67.0543 2319.5 13
  79.0543 13419.1 77
  85.0648 79414.1 460
  91.0543 37975.9 220
  105.0699 20429.5 118
  107.0492 118257.1 685
  117.07 12702.8 73
  119.0857 8737.5 50
  121.0649 27588.5 159
  121.1012 2203.5 12
  135.1167 1111.4 6
  145.1013 172392 999
//