ACCESSION: MSBNK-Eawag-EQ01075204
RECORD_TITLE: Valerophenone; LC-ESI-QFT; MS2; CE: 30%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$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$SPLASH: splash10-0a4i-9200000000-f9bff568d2e556746a1a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  41.0385 C3H5+ 1 41.0386 -1.48
  57.0698 C4H9+ 1 57.0699 -1.16
  59.0491 C3H7O+ 1 59.0491 -1.41
  71.0491 C4H7O+ 1 71.0491 -0.93
  79.0541 C6H7+ 1 79.0542 -1.23
  85.0647 C5H9O+ 1 85.0648 -1.31
  91.0541 C7H7+ 1 91.0542 -1.26
  103.0541 C8H7+ 1 103.0542 -0.93
  105.0698 C8H9+ 1 105.0699 -0.63
  107.049 C7H7O+ 1 107.0491 -1.33
  117.0697 C9H9+ 1 117.0699 -1.39
  145.1011 C11H13+ 1 145.1012 -0.69
  163.1117 C11H15O+ 1 163.1117 -0.5
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  41.0385 86664.8 43
  57.0698 2001589 999
  59.0491 71690 35
  71.0491 153901.4 76
  79.0541 468245.7 233
  85.0647 217490.5 108
  91.0541 302462.5 150
  103.0541 64297.5 32
  105.0698 100171.2 49
  107.049 396729.1 198
  117.0697 148929.2 74
  145.1011 104552.5 52
  163.1117 44188.1 22
//