MassBank Record: AC000698



 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) \n

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$EXACT_MASS: 294.14672 CH$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 40(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$FOCUSED_ION: BASE_PEAK 71.0866 MS$FOCUSED_ION: PRECURSOR_M/Z 295.1535 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: DEPROFILE Proteowizard MS$DATA_PROCESSING: RECALIBRATE based on Fragment ion formula determination MS$DATA_PROCESSING: INTENSITY CUTOFF 0.05 Base Peak
PK$SPLASH: splash10-01b9-9540000000-43d026d6e07b5c9f69f5 PK$ANNOTATION: m/z tentative_formula mass_error(ppm) 95.0137 C5H3O2+ 9.98 99.0448 C5H7O2+ 7.51 123.1176 C9H15+ 6.14 125.0243 C6H5O3+ 7.89 127.0396 C6H7O3+ 4.99 141.128 C9H17O1+ 4.21 155.0344 C7H7O4+ 3.38 165.0187 C8H5O4+ 2.88 169.0502 C8H9O4+ 3.98 197.0451 C9H9O5+ 3.36 239.1648 C14H23O3+ 2.58 267.1601 C15H23O4+ 3.77 295.1549 C16H23O5+ 3.04 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 //

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