ACCESSION: MSBNK-AAFC-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
//