MassBank Record: AC000657



 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: AC000657
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 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 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$FOCUSED_ION: BASE_PEAK 157.0121 MS$FOCUSED_ION: PRECURSOR_M/Z 688.3919 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$SPLASH: splash10-0a4i-3900000000-fe584338b971dab215f0 PK$NUM_PEAK: 13 PK$PEAK: m/z int. rel.int. 54.2672 3409.713623046875 45 59.4051 2515.691162109375 32 65.7967 2878.765625 37 69.0326 17369.220703125 233 71.1045 3249.0849609375 42 88.4285 3147.14208984375 41 97.0061 3716.772216796875 49 99.9715 2893.72021484375 38 113.0223 17546.7890625 235 152.5725 3414.387939453125 45 157.0121 74107.546875 999 159.0114 3662.8095703125 48 224.8163 3658.8779296875 48 //

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