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MassBank Record: MSBNK-AAFC-AC000492

Fumonisin B3; LC-ESI-ITFT; MS2; CE: 35; R=17500; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-AAFC-AC000492
RECORD_TITLE: Fumonisin B3; 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 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 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$CHROMATOGRAPHY: RETENTION_TIME 2.83
AC$CHROMATOGRAPHY: NAPS_RTI 791
AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA
AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA

MS$FOCUSED_ION: BASE_PEAK 336.324
MS$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$SPLASH: splash10-05n0-6915000000-a11917010eb1886f4a72
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  67.0547 C5H7+ 6.92
  69.0703 C5H9+ 5.96
  70.0655 C4H8N1+ 5.25
  79.0545 C6H7+ 3.34
  81.0701 C6H9+ 2.62
  83.0858 C6H11+ 3.13
  85.0649 C5H9O1+ 1.2
  85.1013 C6H13+ 1.27
  93.0699 C7H9+ 0.13
  95.0855 C7H11+ -0.42
  97.1012 C7H13+ 0.08
  105.0698 C8H9+ -0.84
  107.0854 C8H11+ -1.31
  109.101 C8H13+ -1.76
  111.1166 C8H15+ -2.2
  113.023 C5H5O3+ -2.78
  119.0851 C9H11+ -3.69
  121.1007 C9H13+ -4.06
  123.1164 C9H15+ -3.61
  127.1112 C8H15O1+ -4.36
  133.1005 C10H13+ -5.2
  135.1161 C10H15+ -5.51
  137.1318 C10H17+ -5.08
  141.0175 C6H5O4+ -5.13
  147.116 C11H15+ -5.74
  149.1317 C11H17+ -5.34
  151.1473 C11H19+ -5.61
  159.0279 C6H7O5+ -5.57
  161.1316 C12H17+ -5.56
  163.1472 C12H19+ -5.81
  165.1629 C12H21+ -5.45
  170.1529 C10H20N1O1+ -6.19
  175.1471 C13H19+ -5.98
  177.1628 C13H21+ -5.64
  188.1635 C10H22N1O2+ -5.4
  189.1624 C14H21+ -7.4
  191.1784 C14H23+ -5.5
  194.1893 C13H24N1+ -5.4
  203.1784 C15H23+ -5.18
  208.205 C14H26N1+ -4.8
  210.2205 C14H28N1+ -5.48
  212.1997 C13H26N1O1+ -5.7
  220.2048 C15H26N1+ -5.45
  224.1998 C14H26N1O1+ -4.95
  238.2151 C12H30O4+ 5.15
  256.2256 C12H32O5+ 4.54
  301.2874 C22H37+ -5.36
  318.3138 C19H42O3+ 2.9
  336.324 C19H44O4+ 1.67
  354.3347 C19H46O5+ 1.98
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
  57.0705 5936309.0 93
  67.0542 6511217.0 103
  69.0699 12621726.0 200
  70.0651 6573385.0 103
  79.0542 2934419.0 45
  81.0699 26446430.0 421
  83.0855 6965056.5 110
  85.0648 2137705.0 33
  85.1012 9603261.0 152
  93.0699 8543364.0 135
  95.0855 28910784.0 460
  97.1012 6817014.0 107
  105.0699 4320612.0 68
  107.0855 11289735.0 179
  109.1012 21032814.0 334
  111.1168 3442312.75 53
  113.0233 2062666.0 31
  119.0855 3762633.75 59
  121.1012 10172968.0 161
  123.1168 12763064.0 202
  127.1118 3430059.25 53
  133.1012 5189956.5 81
  135.1168 9375287.0 148
  137.1325 4166178.25 65
  141.0182 3752732.75 58
  147.1168 5940054.0 93
  149.1325 5794506.5 91
  151.1481 4990017.5 78
  159.0288 14903147.0 237
  161.1325 3485041.75 54
  163.1481 2889232.75 45
  165.1638 2396774.75 37
  170.154 10332956.0 164
  175.1481 2812878.5 43
  177.1638 3155946.75 49
  188.1645 4214014.5 66
  189.1638 2068650.0 32
  191.1795 2038597.625 31
  194.1903 7466486.0 118
  203.1795 3768944.0 59
  208.206 2089980.0 32
  210.2217 3490010.0 54
  212.2009 2345811.5 36
  220.206 4600357.0 72
  224.2009 2506821.5 39
  238.2139 9901615.0 157
  256.2244 2828639.0 44
  301.289 2861973.5 44
  318.3129 27100592.0 431
  336.3234 62607080.0 999
  354.334 6082829.0 96
//

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