ACCESSION: MSBNK-AAFC-AC000936
RECORD_TITLE: Fumonisin Py2; LC-ESI-ITFT; MS2; CE: 10; 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 10(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$FOCUSED_ION: BASE_PEAK 703.3517
MS$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$SPLASH: splash10-0udi-0000000900-7907483d818467291306
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  545.3287 C28H49O10- -8.11
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  157.0126 18086.349609375 34
  545.3331 38199.39453125 74
  703.3517 506992.125 999
//