MassBank Record: AC000698

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Phacidin; LC-ESI-ITFT; MS2; CE: 40; R=17500; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: AC000698
RECORD_TITLE: Phacidin; LC-ESI-ITFT; MS2; CE: 40; R=17500; [M+H]+
DATE: 2017.07.07
AUTHORS: Justin B. Renaud, Mark W. Sumarah, Agriculture and Agri-Food Canada
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE isolated standard

CH$NAME: Phacidin
CH$NAME: 6-methoxy-5-nonanoyl-4-oxopyran-2-carbaldehyde
CH$COMPOUND_CLASS: Natural Product; Fungal metabolite
CH$FORMULA: C16H22O5
CH$EXACT_MASS: 294.14672000000001617081579752266407012939453125
CH$SMILES: CCCCCCCCC(=O)C1=C(OC(=CC1=O)C=O)OC
CH$IUPAC: InChI=1S/C16H22O5/c1-3-4-5-6-7-8-9-13(18)15-14(19)10-12(11-17)21-16(15)20-2/h10-11H,3-9H2,1-2H3
CH$LINK: CAS 54835-75-5
CH$LINK: CHEMSPIDER 109414
CH$LINK: COMPTOX DTXSID70891841
CH$LINK: INCHIKEY YTVPBUCDNKECDB-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:122734

AC$INSTRUMENT: Q-Exactive Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40(NCE)
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: IONIZATION_VOLTAGE 3.9 kV
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Agilent RRHD Eclipse 50 x 2 mm, 1.8 uM
AC$CHROMATOGRAPHY: FLOW_GRADIENT 100:0 at 0 min, 100:0 at 0.5 min, 0:100 at 3.5 min, 0:100 at 5.5 min, 100:0 at 7 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL min-1
AC$CHROMATOGRAPHY: NAPS_RTI 1439
AC$CHROMATOGRAPHY: RETENTION_TIME 4.04
AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA
AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA

MS$FOCUSED_ION: BASE_PEAK 71.0866
MS$FOCUSED_ION: PRECURSOR_M/Z 295.1535
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Proteowizard
MS$DATA_PROCESSING: INTENSITY CUTOFF 0.05 Base Peak
MS$DATA_PROCESSING: RECALIBRATE based on Fragment ion formula determination

PK$SPLASH: splash10-01b9-9540000000-43d026d6e07b5c9f69f5
PK$ANNOTATION: 95.0137 C5H3O2+ 9.98
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  57.071 13802833.0 618
  67.0553 4340836.0 193
  71.0866 22290716.0 999
  81.0709 9910185.0 443
  95.0128 795518.0625 34
  99.0441 849010.3125 37
  123.1168 2308555.25 102
  125.0233 936656.3125 41
  127.039 10818725.0 484
  141.1274 3351784.75 149
  155.0339 1167330.25 51
  165.0182 723511.75 31
  169.0495 9359564.0 418
  197.0444 1672408.0 74
  239.1642 1545799.375 68
  267.1591 21892652.0 981
  295.154 1673010.75 74
//