ACCESSION: MSBNK-NaToxAq-NA001362
RECORD_TITLE: Valerophenone; LC-ESI-ITFT; MS2; CE: 65%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 65 % (nominal)
AC$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$SPLASH: splash10-0a4j-6900000000-2adc3da7da7580c43940
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0698 C4H9+ 1 57.0699 -0.61
  67.0544 C5H7+ 1 67.0542 2.13
  71.0493 C4H7O+ 1 71.0491 2.03
  79.0544 C6H7+ 1 79.0542 1.64
  85.0649 C5H9O+ 1 85.0648 1.38
  91.0543 C7H7+ 1 91.0542 1.2
  103.0541 C8H7+ 1 103.0542 -1.02
  105.07 C8H9+ 1 105.0699 0.91
  107.0493 C7H7O+ 1 107.0491 1.06
  117.07 C9H9+ 1 117.0699 1.23
  119.0857 C9H11+ 1 119.0855 1.29
  121.065 C8H9O+ 1 121.0648 1.55
  121.1017 C9H13+ 1 121.1012 4.56
  145.1014 C11H13+ 1 145.1012 1.47
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  57.0698 118957.2 758
  67.0544 1983.8 12
  71.0493 1678.7 10
  79.0544 12320.4 78
  85.0649 70974.8 452
  91.0543 34107.4 217
  103.0541 1672.6 10
  105.07 15812.3 100
  107.0493 104854.6 668
  117.07 9099.1 57
  119.0857 7452.7 47
  121.065 24420 155
  121.1017 1543.6 9
  145.1014 156727.1 999
//