MassBank Record: AC000697



 Phacidin; LC-ESI-ITFT; MS2; CE: 30; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AC000697
RECORD_TITLE: Phacidin; LC-ESI-ITFT; MS2; CE: 30; 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$EXACT_MASS: 294.14672 CH$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: INCHIKEY YTVPBUCDNKECDB-UHFFFAOYSA-N CH$LINK: CAS 54835-75-5 CH$LINK: PUBCHEM CID:122734 CH$LINK: CHEMSPIDER 109414 CH$LINK: COMPTOX DTXSID70891841
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$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: IONIZATION_VOLTAGE 3.9 kV AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30(NCE) 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$CHROMATOGRAPHY: RETENTION_TIME 4.04 AC$CHROMATOGRAPHY: NAPS_RTI 1439 AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA
MS$FOCUSED_ION: BASE_PEAK 267.16 MS$FOCUSED_ION: PRECURSOR_M/Z 295.1535 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: DEPROFILE Proteowizard MS$DATA_PROCESSING: RECALIBRATE based on Fragment ion formula determination MS$DATA_PROCESSING: INTENSITY CUTOFF 0.05 Base Peak
PK$SPLASH: splash10-01ba-5490000000-7134f1100478b656919d PK$ANNOTATION: m/z tentative_formula mass_error(ppm) 123.1175 C9H15+ 5.33 127.0396 C6H7O3+ 4.99 141.1279 C9H17O1+ 3.5 155.0345 C7H7O4+ 4.02 169.0501 C8H9O4+ 3.38 197.0453 C9H9O5+ 4.37 267.16 C15H23O4+ 3.4 295.1551 C16H23O5+ 3.72 PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 57.071 6775449.5 249 67.0553 2506176.5 91 71.0866 12389689.0 457 81.0709 5868404.5 216 123.1168 3614038.25 132 127.039 3528605.75 129 141.1274 10530500.0 388 155.0339 989466.1875 35 169.0495 2749518.75 100 197.0444 3011035.25 110 267.1591 27023402.0 999 295.154 18296254.0 676 //

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