ACCESSION: MSBNK-NaToxAq-NA001740
RECORD_TITLE: Valerophenone; LC-ESI-ITFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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 11.591 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 440.3518
MS$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$SPLASH: splash10-0a4j-6900000000-6dfe8430127c99104938
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0699 C4H9+ 1 57.0699 -0.45
  67.0542 C5H7+ 1 67.0542 -0.71
  79.0543 C6H7+ 1 79.0542 1.25
  85.0649 C5H9O+ 1 85.0648 1.23
  91.0543 C7H7+ 1 91.0542 0.97
  105.07 C8H9+ 1 105.0699 1.25
  107.0493 C7H7O+ 1 107.0491 1.13
  117.07 C9H9+ 1 117.0699 0.74
  119.0856 C9H11+ 1 119.0855 0.37
  121.0649 C8H9O+ 1 121.0648 1.27
  121.1011 C9H13+ 1 121.1012 -0.32
  135.117 C10H15+ 1 135.1168 1.35
  145.1014 C11H13+ 1 145.1012 1.33
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  57.0699 146040.5 808
  67.0542 1566.4 8
  79.0543 13820.8 76
  85.0649 82498.3 456
  91.0543 43302.2 239
  105.07 19069.9 105
  107.0493 129761.6 718
  117.07 13424.6 74
  119.0856 9617.3 53
  121.0649 30431.2 168
  121.1011 2372.2 13
  135.117 2176.1 12
  145.1014 180398.9 999
//