ACCESSION: MSBNK-NaToxAq-NA001622
RECORD_TITLE: Valerophenone; LC-ESI-ITFT; MS2; CE: 70%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal)
AC$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 11.570 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 305.1357
MS$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$SPLASH: splash10-0a4j-6900000000-6f32c5cf54f8d659ac78
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0698 C4H9+ 1 57.0699 -0.61
  67.0542 C5H7+ 1 67.0542 -1.08
  79.0543 C6H7+ 1 79.0542 1.21
  81.0697 C6H9+ 1 81.0699 -2.02
  85.0649 C5H9O+ 1 85.0648 1.08
  91.0543 C7H7+ 1 91.0542 0.99
  93.0701 C7H9+ 1 93.0699 2.68
  105.07 C8H9+ 1 105.0699 0.84
  107.0492 C7H7O+ 1 107.0491 0.85
  117.07 C9H9+ 1 117.0699 1.19
  119.0857 C9H11+ 1 119.0855 1.23
  121.0649 C8H9O+ 1 121.0648 0.78
  121.1011 C9H13+ 1 121.1012 -0.81
  133.1013 C10H13+ 1 133.1012 1.14
  135.0805 C9H11O+ 1 135.0804 0.74
  135.117 C10H15+ 1 135.1168 1.58
  145.1013 C11H13+ 1 145.1012 0.99
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  57.0698 144016.2 823
  67.0542 1963.3 11
  79.0543 13195.1 75
  81.0697 1313.4 7
  85.0649 81554.3 466
  91.0543 40818.8 233
  93.0701 2052.4 11
  105.07 20877.2 119
  107.0492 123705.7 707
  117.07 12362.8 70
  119.0857 8761.2 50
  121.0649 31786.1 181
  121.1011 2982.2 17
  133.1013 1038.6 5
  135.0805 1626.5 9
  135.117 1755.1 10
  145.1013 174715.9 999
//