ACCESSION: MSBNK-Eawag-EQ01075202
RECORD_TITLE: Valerophenone; LC-ESI-QFT; MS2; CE: 20%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal)
AC$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$SPLASH: splash10-08fr-6900000000-00d264700b64acb4c91f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0698 C4H9+ 1 57.0699 -0.76
  59.049 C3H7O+ 1 59.0491 -1.86
  71.0491 C4H7O+ 1 71.0491 -0.18
  85.0647 C5H9O+ 1 85.0648 -0.78
  91.0542 C7H7+ 1 91.0542 -0.84
  105.0697 C8H9+ 1 105.0699 -1.5
  107.0491 C7H7O+ 1 107.0491 -0.68
  117.0698 C9H9+ 1 117.0699 -0.28
  121.0648 C8H9O+ 1 121.0648 -0.15
  145.101 C11H13+ 1 145.1012 -1.11
  163.1116 C11H15O+ 1 163.1117 -1.15
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  57.0698 1458953.2 456
  59.049 57036.7 17
  71.0491 199098.6 62
  85.0647 1327816.2 415
  91.0542 212433.3 66
  105.0697 71491 22
  107.0491 653338.7 204
  117.0698 74714.7 23
  121.0648 93829.1 29
  145.101 400597.4 125
  163.1116 3190589 999
//