ACCESSION: MSBNK-AAFC-AC000491
RECORD_TITLE: Fumonisin B3; LC-ESI-ITFT; MS2; CE: 30; 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 30(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$FOCUSED_ION: BASE_PEAK 336.3241
MS$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$SPLASH: splash10-000i-4719000000-ec5f14c8841831b0e5eb
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  67.0547 C5H7+ 6.92
  69.0703 C5H9+ 5.96
  70.0656 C4H8N1+ 6.68
  81.0701 C6H9+ 2.62
  83.0858 C6H11+ 3.13
  85.1014 C6H13+ 2.44
  93.0699 C7H9+ 0.13
  95.0855 C7H11+ -0.42
  97.1012 C7H13+ 0.08
  107.0854 C8H11+ -1.31
  109.101 C8H13+ -1.76
  111.1166 C8H15+ -2.2
  121.1008 C9H13+ -3.24
  123.1164 C9H15+ -3.61
  127.1112 C8H15O1+ -4.36
  133.1006 C10H13+ -4.45
  135.1161 C10H15+ -5.51
  137.1318 C10H17+ -5.08
  147.1161 C11H15+ -5.06
  149.1317 C11H17+ -5.34
  151.1473 C11H19+ -5.61
  159.028 C6H7O5+ -4.94
  161.1316 C12H17+ -5.56
  163.1472 C12H19+ -5.81
  170.153 C10H20N1O1+ -5.61
  177.1629 C13H21+ -5.08
  188.1635 C10H22N1O2+ -5.4
  194.1894 C13H24N1+ -4.88
  203.1784 C15H23+ -5.18
  212.1996 C13H26N1O1+ -6.17
  220.2048 C15H26N1+ -5.45
  238.2152 C12H30O4+ 5.57
  256.2257 C12H32O5+ 4.93
  301.2874 C22H37+ -5.36
  318.3138 C19H42O3+ 2.9
  336.3241 C19H44O4+ 1.97
  354.3347 C19H46O5+ 1.98
  494.345 C25H50O9+ 0.11
  512.356 C25H52O10+ 0.96
  530.366 C25H54O11+ -0.13
  670.3762 C34H56N1O12+ -5.22
  688.3868 C34H58N1O13+ -5.03
  706.3973 C34H60N1O14+ -4.99
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  57.0705 3560190.0 41
  67.0542 2998775.75 34
  69.0699 6813497.5 79
  70.0651 3000081.5 34
  81.0699 14743021.0 173
  83.0855 4503196.5 52
  85.1012 5795486.5 67
  93.0699 3997094.0 46
  95.0855 18646070.0 219
  97.1012 5436415.0 63
  107.0855 7176407.0 83
  109.1012 14549038.0 170
  111.1168 2915213.5 33
  121.1012 7079896.5 82
  123.1168 9842369.0 115
  127.1118 3731925.5 43
  133.1012 4061663.75 46
  135.1168 7224406.5 84
  137.1325 4151670.5 48
  147.1168 3996710.75 46
  149.1325 4937271.5 57
  151.1481 4966526.5 57
  159.0288 11185618.0 131
  161.1325 3137244.25 36
  163.1481 2867039.5 32
  170.154 8583593.0 100
  177.1638 3564628.25 41
  188.1645 7884098.5 92
  194.1903 5467043.0 63
  203.1795 4946647.0 57
  212.2009 3638706.0 41
  220.206 4014224.25 46
  238.2139 10133256.0 118
  256.2244 5760461.5 67
  301.289 4411022.5 51
  318.3129 37478564.0 441
  336.3234 84711472.0 999
  354.334 23765930.0 279
  494.3449 3846061.75 44
  512.3555 5504725.0 63
  530.3661 3163712.5 36
  670.3797 3658691.0 42
  688.3903 6318434.5 73
  706.4008 3341504.25 38
//