MassBank Record: AC000474



 Fumonisin B1; LC-ESI-ITFT; MS2; CE: 35; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AC000474
RECORD_TITLE: Fumonisin B1; 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$NAME: Fumonisin B1 CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 35(NCE) AC$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 2.71 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 334.3087 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: splash10-001i-7906000000-d2320a92bc809202b2ee PK$ANNOTATION: m/z tentative_formula mass_error(ppm) 67.0547 C5H7+ 6.92 69.0703 C5H9+ 5.96 70.0656 C4H8N1+ 6.68 72.0812 C4H10N1+ 5.77 74.0604 C3H8N1O1+ 4.83 79.0545 C6H7+ 3.34 81.0702 C6H9+ 3.85 83.0858 C6H11+ 3.13 85.065 C5H9O1+ 2.37 85.1014 C6H13+ 2.44 91.0543 C7H7+ 0.7 93.07 C7H9+ 1.2 94.0652 C6H8N1+ 0.72 95.0856 C7H11+ 0.63 96.0808 C6H10N1+ 0.17 97.1012 C7H13+ 0.08 100.0757 C5H10N1O1+ 0.06 105.0698 C8H9+ -0.84 107.0854 C8H11+ -1.31 109.101 C8H13+ -1.76 111.1166 C8H15+ -2.2 119.0853 C9H11+ -2.02 121.1008 C9H13+ -3.24 123.1164 C9H15+ -3.61 127.1114 C8H15O1+ -2.78 133.1006 C10H13+ -4.45 135.1162 C10H15+ -4.77 137.1318 C10H17+ -5.08 145.1006 C11H13+ -4.08 147.1161 C11H15+ -5.06 149.1318 C11H17+ -4.67 151.1474 C11H19+ -4.95 159.028 C6H7O5+ -4.94 159.1161 C12H15+ -4.68 161.1316 C12H17+ -5.56 163.1473 C12H19+ -5.2 168.1374 C10H18N1O1+ -5.36 175.1473 C13H19+ -4.84 177.163 C13H21+ -4.52 186.1479 C10H20N1O2+ -5.18 189.1628 C14H21+ -5.29 192.1736 C13H22N1+ -5.7 201.1629 C15H21+ -4.47 210.1844 C13H24N1O1+ -4.08 236.1997 C15H26N1O1+ -5.12 254.2102 C15H28N1O2+ -5.0 316.2983 C19H40O3+ 3.4 334.3087 C19H42O4+ 2.73 352.3192 C19H44O5+ 2.42 370.3297 C19H46O6+ 2.13 510.3411 C25H50O10+ 2.44 PK$NUM_PEAK: 52 PK$PEAK: m/z int. rel.int. 57.0705 476839.28125 77 67.0542 439519.25 71 69.0699 911518.9375 148 70.0651 1367055.5 223 72.0808 211543.484375 33 74.06 2235174.0 365 79.0542 378382.3125 61 81.0699 1778947.75 290 83.0855 476349.8125 77 85.0648 245081.9375 39 85.1012 793980.8125 129 91.0542 215682.546875 34 93.0699 847737.5625 138 94.0651 221858.3125 35 95.0855 2030734.125 332 96.0808 300904.59375 48 97.1012 348979.71875 56 100.0757 558993.1875 90 105.0699 584838.6875 94 107.0855 1065724.625 173 109.1012 1271185.625 207 111.1168 198293.203125 31 119.0855 475704.25 77 121.1012 789777.8125 128 123.1168 674236.8125 109 127.1118 273844.0625 43 133.1012 755243.25 122 135.1168 937242.9375 152 137.1325 262936.78125 42 145.1012 387365.53125 62 147.1168 717045.75 116 149.1325 519782.5625 84 151.1481 471547.75 76 159.0288 1439591.5 235 159.1168 264591.3125 42 161.1325 531487.0 86 163.1481 322889.4375 51 168.1383 564996.0 91 175.1481 426086.03125 68 177.1638 196132.578125 31 186.1489 958815.3125 156 189.1638 225308.59375 35 192.1747 228462.046875 36 201.1638 296313.96875 47 210.1853 285792.8125 45 236.2009 452776.3125 73 254.2115 351508.4375 56 316.2972 1575657.625 257 334.3078 6097963.0 999 352.3183 3483101.0 570 370.3289 373753.03125 60 510.3399 217407.8125 34 //

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