MassBank Record: AC000942



 Fumonisin Py4; 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: AC000942
RECORD_TITLE: Fumonisin Py4; 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$NAME: Fumonisin Py4 CH$COMPOUND_CLASS: Natural Product; Fungal metabolite CH$FORMULA: C34H56O14 CH$EXACT_MASS: 688.367 CH$SMILES: CCCC[C@H]([C@@H](OC(C[C@H](C(O)=O)CC(O)=O)=O)[C@@H](OC(C[C@H](C(O)=O)CC(O)=O)=O)C[C@H](CCCCCCCC[C@H](O)C(C)=O)C)C CH$IUPAC: InChI=1S/C34H56O14/c1-5-6-14-22(3)32(48-31(42)20-25(34(45)46)18-29(39)40)27(47-30(41)19-24(33(43)44)17-28(37)38)16-21(2)13-11-9-7-8-10-12-15-26(36)23(4)35/h21-22,24-27,32,36H,5-20H2,1-4H3,(H,37,38)(H,39,40)(H,43,44)(H,45,46)/t21-,22+,24+,25+,26-,27-,32+/m0/s1 CH$LINK: INCHIKEY PUZDIGQDECBVJT-FLTFDZFMSA-N CH$LINK: PUBCHEM CID:137628494
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 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$CHROMATOGRAPHY: RETENTION_TIME 3.78 AC$CHROMATOGRAPHY: NAPS_RTI 1270 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 687.3603 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$SPLASH: splash10-0a4i-0900000000-6ee881d2c8044f13c386 PK$ANNOTATION: m/z tentative_formula mass_error(ppm) 297.2988 C16H41O4- -7.57 PK$NUM_PEAK: 4 PK$PEAK: m/z int. rel.int. 69.0327 5631.0947265625 46 113.0225 4108.17529296875 33 157.0122 118282.1015625 999 297.3011 3919.41552734375 32 //

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