MassBank Record: AC000660



 Fumonisin B4; 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: AC000660
RECORD_TITLE: Fumonisin B4; 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
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 isolated standard

CH$NAME: Fumonisin B4 CH$COMPOUND_CLASS: Natural Product; Fungal metabolite CH$FORMULA: C34H59NO13 CH$EXACT_MASS: 689.39863 CH$SMILES: CCCC[C@@H](C)[C@H]([C@H](C[C@@H](C)CCCCCCCC[C@@H]([C@H](C)N)O)OC(=O)C[C@@H](CC(=O)O)C(=O)O)OC(=O)C[C@@H](CC(=O)O)C(=O)O CH$IUPAC: InChI=1S/C34H59NO13/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/h21-27,32,36H,5-20,35H2,1-4H3,(H,37,38)(H,39,40)(H,43,44)(H,45,46)/t21-,22+,23-,24+,25+,26-,27-,32+/m0/s1 CH$LINK: INCHIKEY WYYKRDVIBOEORL-JLCKPESSSA-N CH$LINK: CAS 136379-60-7 CH$LINK: PUBCHEM CID:42608359 CH$LINK: CHEMSPIDER 22913871
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 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$CHROMATOGRAPHY: RETENTION_TIME 3.02 AC$CHROMATOGRAPHY: NAPS_RTI 845 AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA
MS$FOCUSED_ION: BASE_PEAK 320.3322 MS$FOCUSED_ION: PRECURSOR_M/Z 690.4054 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$SPLASH: splash10-00dr-1109000000-4307c5bb88980aef432b PK$ANNOTATION: m/z tentative_formula mass_error(ppm) 97.1015 C7H13+ 3.17 109.1019 C8H13+ 6.49 159.03 C6H7O5+ 7.63 210.2222 C14H28N1+ 2.61 238.1659 C10H24N1O5+ 4.21 320.3322 C22H42N1+ 3.07 338.343 C22H44N1O1+ 3.61 356.3525 C22H46N1O2+ 0.45 363.2752 C19H39O6+ 2.95 PK$NUM_PEAK: 16 PK$PEAK: m/z int. rel.int. 69.0709 7529.38818359375 117 88.1679 3052.532470703125 46 90.1923 3330.56396484375 51 97.1012 3368.7900390625 51 99.2589 3147.3369140625 48 109.1012 4697.16015625 72 153.8286 3260.438232421875 50 159.0288 7289.876953125 113 187.7809 3819.111328125 58 210.2217 5484.21484375 85 238.1649 4104.27685546875 63 320.3312 63728.90625 999 338.3418 56230.26171875 881 345.5672 3664.385986328125 56 356.3523 5362.591796875 83 363.2741 3600.507568359375 55 //

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