MassBank Record: AC000475

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Fumonisin B1; LC-ESI-ITFT; MS2; CE: 50; R=17500; [M+H]+

Mass Spectrum
Chemical Structure
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ACCESSION: 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$EXACT_MASS: 721.3884500000000343788997270166873931884765625
CH$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: CAS 116355-83-0
CH$LINK: CHEMSPIDER 2015282
CH$LINK: INCHIKEY UVBUBMSSQKOIBE-DSLOAKGESA-N
CH$LINK: PUBCHEM CID:2733487

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$MASS_SPECTROMETRY: COLLISION_ENERGY 50(NCE)
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: IONIZATION_VOLTAGE 3.9 kV
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$CHROMATOGRAPHY: NAPS_RTI 700
AC$CHROMATOGRAPHY: RETENTION_TIME 2.71
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$DATA_PROCESSING: INTENSITY CUTOFF 0.05 Base Peak
MS$DATA_PROCESSING: RECALIBRATE based on Fragment ion formula determination

PK$SPLASH: splash10-0awa-9500000000-4f185928bc17e99f6d21
PK$ANNOTATION: 58.0657 C3H8N1+ 9.78
  96.0808 C6H10N1+ 0.17
  97.0648 C6H9O1+ 0.02
  97.1012 C7H13+ 0.08
  100.0757 C5H10N1O1+ 0.06
  109.0648 C7H9O1+ 0.02
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
//