ACCESSION: MSBNK-AAFC-AC000473
RECORD_TITLE: Fumonisin B1; LC-ESI-ITFT; MS2; CE: 30; 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 30(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$SPLASH: splash10-0f89-4709010000-8d5e8318516fe3cf7044
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  67.0547 C5H7+ 6.92
  69.0704 C5H9+ 7.41
  70.0656 C4H8N1+ 6.68
  74.0604 C3H8N1O1+ 4.83
  81.0702 C6H9+ 3.85
  83.0858 C6H11+ 3.13
  85.1014 C6H13+ 2.44
  93.07 C7H9+ 1.2
  95.0856 C7H11+ 0.63
  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
  119.0851 C9H11+ -3.69
  121.1008 C9H13+ -3.24
  123.1165 C9H15+ -2.79
  127.1113 C8H15O1+ -3.57
  133.1006 C10H13+ -4.45
  135.1162 C10H15+ -4.77
  137.1319 C10H17+ -4.35
  145.1004 C11H13+ -5.46
  147.1161 C11H15+ -5.06
  149.1318 C11H17+ -4.67
  151.1474 C11H19+ -4.95
  159.028 C6H7O5+ -4.94
  159.1159 C12H15+ -5.93
  161.1317 C12H17+ -4.94
  163.1473 C12H19+ -5.2
  165.1628 C12H21+ -6.05
  168.1375 C10H18N1O1+ -4.77
  175.1473 C13H19+ -4.84
  177.163 C13H21+ -4.52
  186.1479 C10H20N1O2+ -5.18
  189.1628 C14H21+ -5.29
  201.1628 C15H21+ -4.97
  210.1842 C13H24N1O1+ -5.03
  236.1997 C15H26N1O1+ -5.12
  254.2101 C12H30O5+ 5.18
  316.2984 C19H40O3+ 3.72
  334.3087 C19H42O4+ 2.73
  352.3192 C19H44O5+ 2.42
  370.3298 C19H46O6+ 2.4
  492.3299 C25H48O9+ 1.23
  510.3405 C25H50O10+ 1.27
  528.3506 C25H52O11+ 0.35
  546.3618 C25H54O12+ 1.5
  668.361 C31H56O15+ -0.54
  686.3714 C34H56N1O13+ -4.68
  704.3818 C34H58N1O14+ -4.79
  722.3917 C34H60N1O15+ -5.58
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
  57.0705 367054.5 46
  67.0542 275372.53125 34
  69.0699 548448.875 69
  70.0651 1005854.4375 128
  74.06 2441506.75 312
  81.0699 1270868.5 162
  83.0855 421424.28125 53
  85.1012 690838.5 87
  93.0699 540307.9375 68
  95.0855 1523551.375 194
  97.1012 365545.03125 45
  100.0757 392595.84375 49
  105.0699 397121.78125 49
  107.0855 776212.375 98
  109.1012 1086051.625 138
  119.0855 350305.34375 43
  121.1012 678000.75 86
  123.1168 672037.4375 85
  127.1118 366393.8125 46
  133.1012 697916.5 88
  135.1168 884196.3125 112
  137.1325 272787.90625 34
  145.1012 335263.5625 42
  147.1168 704216.75 89
  149.1325 548035.1875 69
  151.1481 606482.375 76
  159.0288 1210222.0 154
  159.1168 264970.15625 33
  161.1325 552954.4375 70
  163.1481 407122.34375 51
  165.1638 306364.8125 38
  168.1383 480846.5625 60
  175.1481 507296.6875 64
  177.1638 265666.125 33
  186.1489 1169418.5 149
  189.1638 290922.9375 36
  201.1638 459216.84375 57
  210.1853 292099.90625 36
  236.2009 400671.28125 50
  254.2088 528085.0625 66
  316.2972 1988885.25 254
  334.3078 7787777.0 999
  352.3183 7227361.5 927
  370.3289 1276848.375 162
  492.3293 308831.59375 38
  510.3399 1078622.125 137
  528.3504 956226.5 121
  546.361 262838.875 32
  668.3614 295459.71875 36
  686.3746 830890.0 105
  704.3852 929042.375 118
  722.3957 295933.5625 36
//