MassBank Record: AC000937



 Fumonisin Py2; LC-ESI-ITFT; MS2; CE: 20; R=17500; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AC000937
RECORD_TITLE: Fumonisin Py2; LC-ESI-ITFT; MS2; CE: 20; 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$NAME: Fumonisin Py2 CH$COMPOUND_CLASS: Natural Product; Fungal metabolite CH$FORMULA: C34H56O15 CH$EXACT_MASS: 704.36191 CH$SMILES: CCCC[C@H]([C@@H](OC(C[C@H](C(O)=O)CC(O)=O)=O)[C@@H](OC(C[C@H](C(O)=O)CC(O)=O)=O)C[C@H](CCCCCC[C@@H](O)C[C@H](O)C(C)=O)C)C CH$IUPAC: InChI=1S/C34H56O15/c1-5-6-12-21(3)32(49-31(43)18-24(34(46)47)16-29(40)41)27(48-30(42)17-23(33(44)45)15-28(38)39)14-20(2)11-9-7-8-10-13-25(36)19-26(37)22(4)35/h20-21,23-27,32,36-37H,5-19H2,1-4H3,(H,38,39)(H,40,41)(H,44,45)(H,46,47)/t20-,21+,23+,24+,25+,26-,27-,32+/m0/s1 CH$LINK: INCHIKEY GZCJIEXTWGJVIN-MKHOGIGVSA-N CH$LINK: PUBCHEM CID:137628394
AC$INSTRUMENT: Q-Exactive Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: IONIZATION_VOLTAGE 3.9 kV AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20(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$CHROMATOGRAPHY: RETENTION_TIME 3.44 AC$CHROMATOGRAPHY: NAPS_RTI 1077 AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA
MS$FOCUSED_ION: BASE_PEAK 157.0122 MS$FOCUSED_ION: PRECURSOR_M/Z 703.3552 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$SPLASH: splash10-0a4i-0900030100-273bb481860e2c7786a7 PK$ANNOTATION: m/z tentative_formula mass_error(ppm) 545.3303 C28H49O10- -5.17 685.3414 C34H53O14- -3.89 PK$NUM_PEAK: 5 PK$PEAK: m/z int. rel.int. 157.0122 759610.875 999 175.0219 30084.125 38 545.3331 328117.03125 430 685.3441 27578.02734375 35 703.3527 119512.234375 156 //

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