MassBank Record: AC000699

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Phacidin; LC-ESI-ITFT; MS2; CE: 55; R=17500; [M+H]+

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

ACCESSION: AC000699
RECORD_TITLE: Phacidin; LC-ESI-ITFT; MS2; CE: 55; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 55(NCE)
AC$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$FOCUSED_ION: BASE_PEAK 127.0396
MS$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$SPLASH: splash10-05xr-9400000000-6421d7b50a1799d8fa1f
PK$ANNOTATION: 95.0137 C5H3O2+ 9.98
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  53.0033 563737.8125 32
  55.0553 622527.375 36
  57.071 12851049.0 767
  67.0189 2098748.75 124
  67.0553 3250095.5 193
  69.0709 587446.0 34
  71.0502 1587269.125 93
  71.0866 13999561.0 836
  79.0552 630204.125 36
  81.0709 7144022.0 426
  95.0128 2906327.25 172
  99.0441 3148977.75 187
  125.0233 713412.625 41
  127.039 16715841.0 999
  155.0339 858335.4375 50
  169.0495 8246529.0 492
  267.1591 2194539.0 130
//