ACCESSION: MSBNK-NaToxAq-NA001109
RECORD_TITLE: Valerophenone; LC-ESI-ITFT; MS2; CE: 50%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal)
AC$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$SPLASH: splash10-0a6r-9800000000-141ab7d5b0be34ef4ce6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0698 C4H9+ 1 57.0699 -1.94
  71.0493 C4H7O+ 1 71.0491 2.09
  79.0543 C6H7+ 1 79.0542 0.59
  85.0648 C5H9O+ 1 85.0648 0.63
  91.0542 C7H7+ 1 91.0542 0.25
  103.0542 C8H7+ 1 103.0542 -0.32
  105.0698 C8H9+ 1 105.0699 -0.6
  107.0492 C7H7O+ 1 107.0491 0.13
  117.0699 C9H9+ 1 117.0699 0.33
  121.0649 C8H9O+ 1 121.0648 0.49
  130.0781 C10H10+ 1 130.0777 2.83
  143.0855 C11H11+ 1 143.0855 -0.29
  145.1012 C11H13+ 1 145.1012 0.24
  163.112 C11H15O+ 1 163.1117 1.41
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  57.0698 17028.7 653
  71.0493 1281.7 49
  79.0543 26024.4 999
  85.0648 4201.1 161
  91.0542 19804.3 760
  103.0542 3469.9 133
  105.0698 4094.5 157
  107.0492 21754.2 835
  117.0699 8522.9 327
  121.0649 1645.3 63
  130.0781 1719.4 66
  143.0855 1028.8 39
  145.1012 12919.2 495
  163.112 9456.9 363
//