ACCESSION: MSBNK-AAFC-AC000483
RECORD_TITLE: Fumonisin B2; LC-ESI-ITFT; MS2; CE: 35; 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 Reference Standard (Level 1)

CH$NAME: Fumonisin B2
CH$COMPOUND_CLASS: Natural Product; Fungal metabolite
CH$FORMULA: C₃₄H₅₉NO₁₄
CH$EXACT_MASS: 705.39354
CH$SMILES: CCCC[C@@H](C)[C@H]([C@H](C[C@@H](C)CCCCCC[C@H](C[C@@H]([C@H](C)N)O)O)OC(=O)C[C@@H](CC(=O)O)C(=O)O)OC(=O)C[C@@H](CC(=O)O)C(=O)O
CH$IUPAC: InChI=1S/C34H59NO14/c1-5-6-12-21(3)32(49-31(43)18-24(34(46)47)16-29(40)41)27(48-30(42)17-23(33(44)45)15-28(38)39)14-20(2)11-9-7-8-10-13-25(36)19-26(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$LINK: INCHIKEY UXDPXZQHTDAXOZ-STOIETHLSA-N
CH$LINK: CAS 116355-84-1
CH$LINK: PUBCHEM CID:2733489
CH$LINK: CHEMSPIDER 2015284
CH$LINK: COMPTOX DTXSID80891857

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 35(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$CHROMATOGRAPHY: RETENTION_TIME 2.88
AC$CHROMATOGRAPHY: NAPS_RTI 794
AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA
AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA

MS$FOCUSED_ION: BASE_PEAK 336.3243
MS$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$SPLASH: splash10-00ri-8509000000-cdb67f2bb6fadd4cf09e
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  67.0548 C5H7+ 8.41
  69.0704 C5H9+ 7.41
  70.0656 C4H8N1+ 6.68
  74.0604 C3H8N1O1+ 4.83
  81.0702 C6H9+ 3.85
  83.0858 C6H11+ 3.13
  85.1014 C6H13+ 2.44
  93.07 C7H9+ 1.2
  95.0856 C7H11+ 0.63
  97.1013 C7H13+ 1.11
  107.0854 C8H11+ -1.31
  109.1011 C8H13+ -0.84
  111.1167 C8H15+ -1.3
  113.0232 C5H5O3+ -1.01
  121.1008 C9H13+ -3.24
  123.1165 C9H15+ -2.79
  133.1006 C10H13+ -4.45
  135.1162 C10H15+ -4.77
  137.1319 C10H17+ -4.35
  141.0176 C6H5O4+ -4.42
  147.1163 C11H15+ -3.7
  149.1318 C11H17+ -4.67
  159.028 C6H7O5+ -4.94
  208.2051 C14H26N1+ -4.32
  220.205 C15H26N1+ -4.54
  238.2155 C15H28N1O1+ -4.46
  318.314 C19H42O3+ 3.53
  336.3243 C19H44O4+ 2.56
  354.335 C19H46O5+ 2.82
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  57.0705 1961507.375 53
  67.0542 2267654.25 61
  69.0699 9838610.0 271
  70.0651 5080490.0 139
  74.06 13388219.0 369
  81.0699 7685319.5 211
  83.0855 3670701.75 100
  85.1012 2966066.5 81
  93.0699 2666689.75 72
  95.0855 9357004.0 258
  97.1012 3135111.0 85
  107.0855 3193765.5 87
  109.1012 6715984.5 184
  111.1168 2181122.25 59
  113.0233 1280890.625 34
  121.1012 2960185.25 80
  123.1168 3369798.75 92
  133.1012 1298445.125 34
  135.1168 2862495.75 78
  137.1325 1397726.25 37
  141.0182 1761906.875 47
  147.1168 1532147.5 41
  149.1325 2331049.0 63
  159.0288 8390176.0 231
  208.206 1462275.25 39
  220.206 1664527.0 45
  238.2166 2022635.875 54
  318.3129 25674072.0 709
  336.3234 36123340.0 999
  354.334 6294815.5 173
//