MassBank Record: AC000699



 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) \n

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$EXACT_MASS: 294.14672 CH$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 55(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$FOCUSED_ION: BASE_PEAK 127.0396 MS$FOCUSED_ION: PRECURSOR_M/Z 295.1535 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: DEPROFILE Proteowizard MS$DATA_PROCESSING: RECALIBRATE based on Fragment ion formula determination MS$DATA_PROCESSING: INTENSITY CUTOFF 0.05 Base Peak
PK$SPLASH: splash10-05xr-9400000000-6421d7b50a1799d8fa1f PK$ANNOTATION: m/z tentative_formula mass_error(ppm) 95.0137 C5H3O2+ 9.98 99.0449 C5H7O2+ 8.52 125.0242 C6H5O3+ 7.09 127.0396 C6H7O3+ 4.99 155.0347 C7H7O4+ 5.31 169.0502 C8H9O4+ 3.98 267.1604 C15H23O4+ 4.9 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 //

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