ACCESSION: MSBNK-AAFC-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
//