ACCESSION: MSBNK-Eawag-EQ01075205
RECORD_TITLE: Valerophenone; LC-ESI-QFT; MS2; CE: 40%; R=15000; [M+H]+
DATE: 2024.06.14
AUTHORS: C. Meyer [dtc], Q. Fu [dtc], J. Hollender [dtc], A. Dax [com]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2024
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 10752

CH$NAME: Valerophenone
CH$NAME: 1-phenylpentan-1-one
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₁H₁₄O
CH$EXACT_MASS: 162.1044651
CH$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: CAS 4160-52-5
CH$LINK: CHEBI 36812
CH$LINK: PUBCHEM CID:66093
CH$LINK: INCHIKEY XKGLSKVNOSHTAD-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 59482

AC$INSTRUMENT: Exploris 240 Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-187
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.378 min

MS$FOCUSED_ION: BASE_PEAK 132.9581
MS$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 3.15.1.1

PK$SPLASH: splash10-0a4i-9100000000-f62117ef26c250088d10
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  41.0385 C3H5+ 1 41.0386 -1.58
  57.0698 C4H9+ 1 57.0699 -1.03
  71.0491 C4H7O+ 1 71.0491 -1.04
  79.0542 C6H7+ 1 79.0542 -0.75
  91.0541 C7H7+ 1 91.0542 -1
  103.0541 C8H7+ 1 103.0542 -1.01
  107.049 C7H7O+ 1 107.0491 -1.04
  117.0698 C9H9+ 1 117.0699 -0.93
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  41.0385 103505.5 68
  57.0698 1502789.8 999
  71.0491 64247.9 42
  79.0542 696408.6 462
  91.0541 326823 217
  103.0541 99953.9 66
  107.049 190260.9 126
  117.0698 120526.1 80
//