ACCESSION: MSBNK-NaToxAq-NA001107
RECORD_TITLE: Valerophenone; LC-ESI-ITFT; MS2; CE: 40%; 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 HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal)
AC$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$FOCUSED_ION: BASE_PEAK 440.3516
MS$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$SPLASH: splash10-0bt9-6900000000-7d5a8569597e8213e5b7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0698 C4H9+ 1 57.0699 -1.34
  71.0492 C4H7O+ 1 71.0491 0.69
  79.0543 C6H7+ 1 79.0542 1.27
  85.0649 C5H9O+ 1 85.0648 1.43
  91.0543 C7H7+ 1 91.0542 1.09
  103.0543 C8H7+ 1 103.0542 1.08
  105.07 C8H9+ 1 105.0699 0.78
  107.0492 C7H7O+ 1 107.0491 0.99
  117.07 C9H9+ 1 117.0699 1.11
  121.0649 C8H9O+ 1 121.0648 1.12
  130.0773 C10H10+ 1 130.0777 -3.39
  143.086 C11H11+ 1 143.0855 3.13
  145.1014 C11H13+ 1 145.1012 1.4
  163.1119 C11H15O+ 1 163.1117 1.22
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  57.0698 32472.2 800
  71.0492 1248.8 30
  79.0543 22063.1 543
  85.0649 8684.3 213
  91.0543 19263.2 474
  103.0543 3463.9 85
  105.07 5456 134
  107.0492 31445.2 774
  117.07 9368.9 230
  121.0649 4119.5 101
  130.0773 1325.5 32
  143.086 1689.6 41
  145.1014 22367.2 551
  163.1119 40543 999
//