ACCESSION: MSBNK-NaToxAq-NA001485
RECORD_TITLE: Valerophenone; LC-ESI-ITFT; MS2; CE: 55%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 55 % (nominal)
AC$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$FOCUSED_ION: BASE_PEAK 440.3519
MS$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$SPLASH: splash10-0a4j-6900000000-6d7f73402204e2f7d1a2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0698 C4H9+ 1 57.0699 -0.54
  67.0542 C5H7+ 1 67.0542 0.2
  71.049 C4H7O+ 1 71.0491 -1.62
  79.0544 C6H7+ 1 79.0542 1.64
  85.0649 C5H9O+ 1 85.0648 1.29
  91.0543 C7H7+ 1 91.0542 1.11
  103.0544 C8H7+ 1 103.0542 1.42
  105.07 C8H9+ 1 105.0699 1.41
  107.0493 C7H7O+ 1 107.0491 1.13
  117.07 C9H9+ 1 117.0699 1.23
  119.0857 C9H11+ 1 119.0855 1.22
  121.0649 C8H9O+ 1 121.0648 1.23
  121.1009 C9H13+ 1 121.1012 -1.93
  145.1014 C11H13+ 1 145.1012 1.47
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  57.0698 142046.7 786
  67.0542 2055.5 11
  71.049 1242.7 6
  79.0544 14806 82
  85.0649 81374.1 450
  91.0543 42061.8 233
  103.0544 1884 10
  105.07 22177.2 122
  107.0493 130070.1 720
  117.07 10379.8 57
  119.0857 8417.1 46
  121.0649 30344.3 168
  121.1009 1777.7 9
  145.1014 180311.8 999
//