MassBank Record: AC000498

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Fumonisin B3; LC-ESI-ITFT; MS2; CE: 50; R=17500; [M+Na]+

Mass Spectrum
Chemical Structure
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ACCESSION: AC000498
RECORD_TITLE: Fumonisin B3; LC-ESI-ITFT; MS2; CE: 50; R=17500; [M+Na]+
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$NAME: Fumonisin B3
CH$COMPOUND_CLASS: Natural Product; Fungal metabolite
CH$FORMULA: C34H59NO14
CH$EXACT_MASS: 705.3935400000000299769453704357147216796875
CH$SMILES: CCCC[C@@H](C)[C@H]([C@H](C[C@@H](C)C[C@@H](CCCCCC[C@@H]([C@@H](C)N)O)O)OC(=O)CC(CC(=O)O)C(=O)O)OC(=O)CC(CC(=O)O)C(=O)O
CH$IUPAC: InChI=1S/C34H59NO14/c1-5-6-11-21(3)32(49-31(43)19-24(34(46)47)17-29(40)41)27(48-30(42)18-23(33(44)45)16-28(38)39)15-20(2)14-25(36)12-9-7-8-10-13-26(37)22(4)35/h20-27,32,36-37H,5-19,35H2,1-4H3,(H,38,39)(H,40,41)(H,44,45)(H,46,47)/t20-,21+,22+,23?,24?,25+,26-,27-,32+/m0/s1
CH$LINK: CAS 136379-59-4
CH$LINK: CHEMSPIDER 2299162
CH$LINK: INCHIKEY CPCRJSQNWHCGOP-ZBUYIUKQSA-N
CH$LINK: PUBCHEM CID:71312439

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$MASS_SPECTROMETRY: COLLISION_ENERGY 50(NCE)
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: IONIZATION_VOLTAGE 3.9 kV
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$CHROMATOGRAPHY: NAPS_RTI 791
AC$CHROMATOGRAPHY: RETENTION_TIME 2.83
AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA
AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA

MS$FOCUSED_ION: BASE_PEAK 81.0703
MS$FOCUSED_ION: PRECURSOR_M/Z 728.3822
MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+
MS$DATA_PROCESSING: DEPROFILE Proteowizard
MS$DATA_PROCESSING: INTENSITY CUTOFF 0.05 Base Peak
MS$DATA_PROCESSING: RECALIBRATE based on Fragment ion formula determination

PK$SPLASH: splash10-00l2-9400000000-d211bc57d7c48109d4f8
PK$ANNOTATION: 67.0549 C5H7+ 9.9
  97.1012 C7H13+ 0.08
  121.1012 C9H13+ 0.07
  336.3261 C22H42N1O1+ -0.08
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  55.055 35750.78125 233
  57.0705 41090.10546875 268
  67.0542 70505.4140625 461
  69.0699 88938.34375 582
  70.0651 47547.96875 311
  79.0542 33212.46484375 216
  81.0699 152385.578125 999
  83.0855 28692.515625 187
  84.0808 6785.376953125 43
  85.0648 5508.1494140625 35
  85.1012 7771.83203125 50
  91.0542 16222.05859375 105
  93.0699 40226.88671875 262
  95.0855 145943.6875 956
  97.1012 21984.18359375 143
  105.0699 24715.61328125 161
  107.0855 37353.625 244
  109.1012 70333.2421875 460
  113.0233 7832.5400390625 50
  119.0855 8270.439453125 53
  121.1012 25991.923828125 169
  123.1168 33908.0078125 221
  133.1012 15877.990234375 103
  135.1168 15143.6640625 98
  147.1168 15762.96875 102
  151.1481 5374.984375 34
  159.0288 8394.580078125 54
  170.154 39670.9921875 259
  199.0213 96161.3359375 630
  210.1462 6286.74658203125 40
  238.2142 15462.5048828125 100
  296.2193 5737.99072265625 36
  336.3261 8233.375 53
  376.3183 20730.591796875 135
  394.3289 19687.458984375 128
//