MassBank Record: AC000661



 Fumonisin B4; LC-ESI-ITFT; MS2; CE: 40; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AC000661
RECORD_TITLE: Fumonisin B4; LC-ESI-ITFT; MS2; CE: 40; 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 40(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$FOCUSED_ION: BASE_PEAK 338.3422 MS$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$SPLASH: splash10-00ds-7429000000-af73da412f473fc569ab PK$ANNOTATION: m/z tentative_formula mass_error(ppm) 97.1016 C7H13+ 4.2 159.0293 C6H7O5+ 3.23 222.2216 C15H28N1+ -0.23 320.3324 C22H42N1+ 3.7 338.3422 C22H44N1O1+ 1.25 PK$NUM_PEAK: 16 PK$PEAK: m/z int. rel.int. 50.7118 2771.509521484375 141 58.0793 2628.564208984375 133 69.0709 7017.68310546875 359 81.0709 6287.974609375 321 83.0867 3701.912109375 188 95.0865 6208.30712890625 317 97.1012 4024.806396484375 205 105.9941 3546.64501953125 180 159.0288 7890.92333984375 403 181.9199 3891.7353515625 198 184.8326 3565.9033203125 181 222.2217 5062.11474609375 258 248.9562 4225.12744140625 215 320.3312 16348.349609375 837 338.3418 19492.771484375 999 350.8181 3798.935546875 193 //

MassBank | Copyright Line
Copyright © since 2006 MassBank Project
Copyright © since 2011 NORMAN Association
Copyright © since 2017 MassBank Consortium
Responsible: Dr. Tobias Schulze (tobias.schulze@ufz.de)