ACCESSION: MSBNK-Eawag-EQ01075203
RECORD_TITLE: Valerophenone; LC-ESI-QFT; MS2; CE: 25%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 25 % (nominal)
AC$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$SPLASH: splash10-0a4i-9400000000-6ff2550349c5eee9bfa8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0698 C4H9+ 1 57.0699 -1.16
  59.0491 C3H7O+ 1 59.0491 -0.76
  71.0491 C4H7O+ 1 71.0491 -0.72
  79.0542 C6H7+ 1 79.0542 -0.94
  85.0647 C5H9O+ 1 85.0648 -1.14
  91.0541 C7H7+ 1 91.0542 -1.17
  103.0541 C8H7+ 1 103.0542 -1.45
  105.0698 C8H9+ 1 105.0699 -0.41
  107.049 C7H7O+ 1 107.0491 -1.11
  117.0697 C9H9+ 1 117.0699 -1.59
  121.0646 C8H9O+ 1 121.0648 -1.22
  145.101 C11H13+ 1 145.1012 -1
  163.1116 C11H15O+ 1 163.1117 -0.87
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  57.0698 2227399.8 999
  59.0491 80649.8 36
  71.0491 236833.9 106
  79.0542 229922.6 103
  85.0647 732969.6 328
  91.0541 313881.5 140
  103.0541 41038.6 18
  105.0698 81501 36
  107.049 661848.9 296
  117.0697 140232.7 62
  121.0646 81197 36
  145.101 279263.8 125
  163.1116 521907.8 234
//