ACCESSION: MSBNK-AAFC-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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