ACCESSION: MSBNK-AAFC-AC000498
RECORD_TITLE: Fumonisin B3; LC-ESI-ITFT; MS2; CE: 50; R=17500; [M+Na]+
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 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$CHROMATOGRAPHY: RETENTION_TIME 2.83
AC$CHROMATOGRAPHY: NAPS_RTI 791
AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA
AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA
MS$FOCUSED_ION: BASE_PEAK 81.0703
MS$FOCUSED_ION: PRECURSOR_M/Z 728.3822
MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+
MS$DATA_PROCESSING: DEPROFILE Proteowizard
MS$DATA_PROCESSING: RECALIBRATE based on Fragment ion formula determination
MS$DATA_PROCESSING: INTENSITY CUTOFF 0.05 Base Peak
PK$SPLASH: splash10-00l2-9400000000-d211bc57d7c48109d4f8
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
67.0549 C5H7+ 9.9
69.0704 C5H9+ 7.41
70.0656 C4H8N1+ 6.68
79.0547 C6H7+ 5.87
81.0703 C6H9+ 5.08
83.0859 C6H11+ 4.33
84.0811 C5H10N1+ 3.76
85.0651 C5H9O1+ 3.55
85.1016 C6H13+ 4.79
91.0545 C7H7+ 2.9
93.07 C7H9+ 1.2
95.0857 C7H11+ 1.68
97.1012 C7H13+ 0.08
105.07 C8H9+ 1.07
107.0857 C8H11+ 1.49
109.1013 C8H13+ 0.99
113.0234 C5H5O3+ 0.76
119.0853 C9H11+ -2.02
121.1012 C9H13+ 0.07
123.1166 C9H15+ -1.98
133.1009 C10H13+ -2.19
135.1165 C10H15+ -2.55
147.1166 C11H15+ -1.66
151.1472 C11H19+ -6.27
159.0286 C6H7O5+ -1.17
170.1531 C10H20N1O1+ -5.02
199.0204 C6H8O6Na1+ -4.48
210.146 C9H22O5+ -0.84
238.2151 C13H29N1O1Na1+ 3.95
296.2184 C14H32O6+ -3.19
336.3261 C22H42N1O1+ -0.08
376.3184 C21H44O5+ 0.14
394.3285 C21H46O6+ -1.04
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
55.055 35750.78125 233
57.0705 41090.10546875 268
67.0542 70505.4140625 461
69.0699 88938.34375 582
70.0651 47547.96875 311
79.0542 33212.46484375 216
81.0699 152385.578125 999
83.0855 28692.515625 187
84.0808 6785.376953125 43
85.0648 5508.1494140625 35
85.1012 7771.83203125 50
91.0542 16222.05859375 105
93.0699 40226.88671875 262
95.0855 145943.6875 956
97.1012 21984.18359375 143
105.0699 24715.61328125 161
107.0855 37353.625 244
109.1012 70333.2421875 460
113.0233 7832.5400390625 50
119.0855 8270.439453125 53
121.1012 25991.923828125 169
123.1168 33908.0078125 221
133.1012 15877.990234375 103
135.1168 15143.6640625 98
147.1168 15762.96875 102
151.1481 5374.984375 34
159.0288 8394.580078125 54
170.154 39670.9921875 259
199.0213 96161.3359375 630
210.1462 6286.74658203125 40
238.2142 15462.5048828125 100
296.2193 5737.99072265625 36
336.3261 8233.375 53
376.3183 20730.591796875 135
394.3289 19687.458984375 128
//
