MassBank Record: AC000472



 Fumonisin B1; 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: AC000472
RECORD_TITLE: Fumonisin B1; 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
PUBLICATION: Renaud, J. B.; Sumarah, M. W. Data Independent Acquisition-Digital Archiving Mass Spectrometry: Application to Single Kernel Mycotoxin Analysis of Fusarium Graminearum Infected Maize. Analytical and Bioanalytical Chemistry 2016, 408 (12), 3083–91. DOI:10.1007/s00216-016-9391-5
COMMENT: CONFIDENCE Reference Standard (Level 1)

CH$NAME: Fumonisin B1 CH$NAME: Macrofusine CH$COMPOUND_CLASS: Natural Product; Fungal metabolite CH$FORMULA: C34H59NO15 CH$EXACT_MASS: 721.38845 CH$SMILES: CCCC[C@@H](C)[C@H]([C@H](C[C@@H](C)C[C@@H](CCCC[C@H](C[C@@H]([C@H](C)N)O)O)O)OC(=O)C[C@@H](CC(=O)O)C(=O)O)OC(=O)C[C@@H](CC(=O)O)C(=O)O CH$IUPAC: InChI=1S/C34H59NO15/c1-5-6-9-20(3)32(50-31(44)17-23(34(47)48)15-29(41)42)27(49-30(43)16-22(33(45)46)14-28(39)40)13-19(2)12-24(36)10-7-8-11-25(37)18-26(38)21(4)35/h19-27,32,36-38H,5-18,35H2,1-4H3,(H,39,40)(H,41,42)(H,45,46)(H,47,48)/t19-,20+,21-,22+,23+,24+,25+,26-,27-,32+/m0/s1 CH$LINK: INCHIKEY UVBUBMSSQKOIBE-DSLOAKGESA-N CH$LINK: CAS 116355-83-0 CH$LINK: PUBCHEM CID:2733487 CH$LINK: CHEMSPIDER 2015282
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 20(NCE) AC$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 2.71 AC$CHROMATOGRAPHY: NAPS_RTI 700 AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA
MS$FOCUSED_ION: BASE_PEAK 722.392 MS$FOCUSED_ION: PRECURSOR_M/Z 722.3952 MS$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: splash10-00di-0001000900-d8499a10114c591dcb48 PK$ANNOTATION: m/z tentative_formula mass_error(ppm) 334.309 C19H42O4+ 3.63 352.3194 C19H44O5+ 2.99 370.33 C19H46O6+ 2.94 528.3508 C25H52O11+ 0.73 546.3612 C25H54O12+ 0.41 686.3715 C34H56N1O13+ -4.53 704.3823 C34H58N1O14+ -4.08 722.392 C34H60N1O15+ -5.17 PK$NUM_PEAK: 8 PK$PEAK: m/z int. rel.int. 334.3078 1056244.625 39 352.3183 2418086.0 90 370.3289 1378897.625 51 528.3504 1523149.375 56 546.361 1631601.75 60 686.3746 1823336.875 68 704.3852 7380133.5 279 722.3957 26349356.0 999 //

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