ACCESSION: MSBNK-AAFC-AC000493
RECORD_TITLE: Fumonisin B3; LC-ESI-ITFT; MS2; CE: 50; 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$NAME: Fumonisin B3
CH$COMPOUND_CLASS: Natural Product; Fungal metabolite
CH$FORMULA: C₃₄H₅₉NO₁₄
CH$EXACT_MASS: 705.39354
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$LINK: INCHIKEY CPCRJSQNWHCGOP-ZBUYIUKQSA-N
CH$LINK: CAS 136379-59-4
CH$LINK: PUBCHEM CID:71312439
CH$LINK: CHEMSPIDER 2299162

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 50(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$CHROMATOGRAPHY: RETENTION_TIME 2.83
AC$CHROMATOGRAPHY: NAPS_RTI 791
AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA
AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA

MS$FOCUSED_ION: BASE_PEAK 81.0702
MS$FOCUSED_ION: PRECURSOR_M/Z 706.4003
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$SPLASH: splash10-0apj-9400000000-878620cbbfe7cd1b8303
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  58.0657 C3H8N1+ 9.78
  67.0547 C5H7+ 6.92
  69.0703 C5H9+ 5.96
  70.0656 C4H8N1+ 6.68
  79.0546 C6H7+ 4.6
  81.0702 C6H9+ 3.85
  83.0858 C6H11+ 3.13
  84.081 C5H10N1+ 2.57
  85.0286 C4H5O2+ 2.31
  85.065 C5H9O1+ 2.37
  85.1014 C6H13+ 2.44
  91.0543 C7H7+ 0.7
  93.07 C7H9+ 1.2
  95.0856 C7H11+ 0.63
  96.0809 C6H10N1+ 1.21
  97.1012 C7H13+ 0.08
  98.0965 C6H12N1+ 0.65
  105.0698 C8H9+ -0.84
  107.0854 C8H11+ -1.31
  109.101 C8H13+ -1.76
  110.0963 C7H12N1+ -1.24
  113.0231 C5H5O3+ -1.89
  119.0852 C9H11+ -2.86
  121.1008 C9H13+ -3.24
  123.1164 C9H15+ -3.61
  133.1006 C10H13+ -4.45
  135.1162 C10H15+ -4.77
  137.1318 C10H17+ -5.08
  141.0176 C6H5O4+ -4.42
  147.1161 C11H15+ -5.06
  149.1318 C11H17+ -4.67
  159.028 C6H7O5+ -4.94
  161.1316 C12H17+ -5.56
  170.153 C10H20N1O1+ -5.61
  194.1893 C13H24N1+ -5.4
  210.2203 C11H30O3+ 6.36
  238.2153 C15H28N1O1+ -5.3
  318.3136 C19H42O3+ 2.27
  336.3243 C19H44O4+ 2.56
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  57.0705 7857742.0 197
  58.0651 1536212.5 37
  67.0542 18538446.0 467
  69.0699 19041770.0 480
  70.0651 16281423.0 410
  79.0542 9736190.0 245
  81.0699 39554492.0 999
  83.0855 6789030.0 170
  84.0808 2872556.5 71
  85.0284 3380242.25 84
  85.0648 2398411.25 59
  85.1012 8021831.0 201
  91.0542 4122209.75 103
  93.0699 14884921.0 375
  95.0855 35888704.0 906
  96.0808 1345073.125 33
  97.1012 3979992.5 99
  98.0964 1775504.25 43
  105.0699 6314230.0 158
  107.0855 13636328.0 343
  109.1012 18343124.0 462
  110.0964 1576148.375 38
  113.0233 9567727.0 240
  119.0855 4698499.5 117
  121.1012 7528929.5 189
  123.1168 6153851.5 154
  133.1012 4186704.0 104
  135.1168 4529406.0 113
  137.1325 1290139.375 31
  141.0182 3149406.75 78
  147.1168 3355572.5 83
  149.1325 1684198.875 41
  159.0288 10352273.0 260
  161.1325 1462955.5 35
  170.154 5760974.0 144
  194.1903 2119638.0 52
  210.219 1512368.25 37
  238.2166 2313018.75 57
  318.3129 1548385.5 38
  336.3234 5036125.0 126
//