MassBank Record: AC000475



 Fumonisin B1; LC-ESI-ITFT; MS2; CE: 50; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AC000475
RECORD_TITLE: Fumonisin B1; 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 Reference Standard (Level 1)

CH$NAME: Fumonisin B1 CH$NAME: Macrofusine CH$COMPOUND_CLASS: Natural Product; Fungal metabolite CH$FORMULA: C34H59NO15 CH$EXACT_MASS: 721.38845 CH$SMILES: CCCC[C@@H](C)[C@H]([C@H](C[C@@H](C)C[C@@H](CCCC[C@H](C[C@@H]([C@H](C)N)O)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$IUPAC: InChI=1S/C34H59NO15/c1-5-6-9-20(3)32(50-31(44)17-23(34(47)48)15-29(41)42)27(49-30(43)16-22(33(45)46)14-28(39)40)13-19(2)12-24(36)10-7-8-11-25(37)18-26(38)21(4)35/h19-27,32,36-38H,5-18,35H2,1-4H3,(H,39,40)(H,41,42)(H,45,46)(H,47,48)/t19-,20+,21-,22+,23+,24+,25+,26-,27-,32+/m0/s1 CH$LINK: INCHIKEY UVBUBMSSQKOIBE-DSLOAKGESA-N CH$LINK: CAS 116355-83-0 CH$LINK: PUBCHEM CID:2733487 CH$LINK: CHEMSPIDER 2015282
AC$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 2.71 AC$CHROMATOGRAPHY: NAPS_RTI 700 AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA
MS$FOCUSED_ION: BASE_PEAK 81.0702 MS$FOCUSED_ION: PRECURSOR_M/Z 722.3952 MS$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: splash10-0awa-9500000000-4f185928bc17e99f6d21 PK$ANNOTATION: m/z tentative_formula mass_error(ppm) 58.0657 C3H8N1+ 9.78 67.0548 C5H7+ 8.41 69.0704 C5H9+ 7.41 70.0656 C4H8N1+ 6.68 72.0812 C4H10N1+ 5.77 74.0604 C3H8N1O1+ 4.83 79.0546 C6H7+ 4.6 81.0702 C6H9+ 3.85 82.0654 C5H8N1+ 3.27 83.0494 C5H7O1+ 3.06 83.0858 C6H11+ 3.13 84.081 C5H10N1+ 2.57 85.0286 C4H5O2+ 2.31 85.065 C5H9O1+ 2.37 85.1014 C6H13+ 2.44 91.0544 C7H7+ 1.8 93.07 C7H9+ 1.2 94.0652 C6H8N1+ 0.72 95.0492 C6H7O1+ 0.57 95.0856 C7H11+ 0.63 96.0808 C6H10N1+ 0.17 97.0648 C6H9O1+ 0.02 97.1012 C7H13+ 0.08 98.0965 C6H12N1+ 0.65 99.0076 C4H3O3+ -0.63 100.0757 C5H10N1O1+ 0.06 105.0698 C8H9+ -0.84 107.0854 C8H11+ -1.31 108.0807 C7H10N1+ -0.78 109.0648 C7H9O1+ 0.02 109.1011 C8H13+ -0.84 110.0963 C7H12N1+ -1.24 111.0801 C7H11O1+ -3.15 113.0231 C5H5O3+ -1.89 119.0852 C9H11+ -2.86 121.1008 C9H13+ -3.24 122.0961 C8H12N1+ -2.75 123.1164 C9H15+ -3.61 124.1117 C8H14N1+ -3.13 126.0909 C7H12N1O1+ -3.54 131.0849 C10H11+ -4.88 133.1006 C10H13+ -4.45 135.1162 C10H15+ -4.77 136.1114 C9H14N1+ -5.05 138.1271 C9H16N1+ -4.63 145.1006 C11H13+ -4.08 147.1161 C11H15+ -5.06 149.1316 C11H17+ -6.01 150.1271 C10H16N1+ -4.26 151.1471 C11H19+ -6.93 159.028 C6H7O5+ -4.94 159.1161 C12H15+ -4.68 161.1317 C12H17+ -4.94 168.1375 C10H18N1O1+ -4.77 173.1313 C13H17+ -6.91 175.1473 C13H19+ -4.84 186.1481 C10H20N1O2+ -4.1 192.1738 C13H22N1+ -4.66 236.1996 C15H26N1O1+ -5.55 316.2982 C19H40O3+ 3.09 334.3089 C19H42O4+ 3.33 352.3193 C19H44O5+ 2.7 PK$NUM_PEAK: 65 PK$PEAK: m/z int. rel.int. 56.0502 191202.453125 71 57.0342 182619.953125 68 57.0705 598530.125 225 58.0651 148952.515625 55 67.0542 1145610.0 433 69.0699 1388957.25 525 70.0651 1547613.0 585 72.0808 125903.828125 46 74.06 1547962.25 585 79.0542 988740.0625 373 81.0699 2639095.0 999 82.0651 570928.625 215 83.0491 95268.2734375 35 83.0855 448953.03125 169 84.0808 265299.5 99 85.0284 293562.15625 110 85.0648 176628.609375 65 85.1012 604786.5 228 91.0542 675218.375 254 93.0699 1629152.625 616 94.0651 492182.53125 185 95.0491 192402.734375 71 95.0855 2396494.5 907 96.0808 465035.84375 175 97.0648 114136.9375 42 97.1012 214458.96875 80 98.0964 104357.9375 38 99.0077 86392.6328125 31 100.0757 521736.4375 196 105.0699 1036026.8125 391 107.0855 1287988.375 487 108.0808 157736.234375 58 109.0648 100419.4296875 37 109.1012 1103152.625 417 110.0964 268827.5 100 111.0804 104364.9765625 38 113.0233 806261.9375 304 119.0855 655048.5625 247 121.1012 603153.125 227 122.0964 121320.3515625 44 123.1168 317742.9375 119 124.1121 196317.1875 73 126.0913 134742.953125 50 131.0855 210831.75 78 133.1012 635898.5625 239 135.1168 448078.65625 168 136.1121 107785.2734375 39 138.1277 144013.921875 53 145.1012 310235.125 116 147.1168 377312.0 141 149.1325 164606.40625 61 150.1277 119131.8828125 44 151.1481 90563.953125 33 159.0288 1029004.8125 388 159.1168 178090.8125 66 161.1325 175764.34375 65 168.1383 328648.0625 123 173.1325 86224.4765625 31 175.1481 112834.5 41 186.1489 175875.71875 65 192.1747 146106.65625 54 236.2009 157092.5 58 316.2972 178169.234375 66 334.3078 699196.625 263 352.3183 89108.90625 32 //

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