ACCESSION: MSBNK-HBM4EU-HB003559
RECORD_TITLE: Fumonisin B3; LC-ESI-ITFT; MS2; CE: 50%; R=7500; [M+H]+
DATE: 2021.10.11
AUTHORS: Laurent Debrauwer, Emilien L. Jamin, Research Centre in Food Toxicology (TOXALIM), INRAE, MetaboHUB-Metatoul platform, Toulouse, France
LICENSE: CC0
COPYRIGHT: Copyright (c) 2021 by Research Centre in Food Toxicology (TOXALIM), INRAE, MetaboHUB-Metatoul platform, Toulouse, France
COMMENT: HBM4EU - science and policy for a healthy future (https://www.hbm4eu.eu)
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 24

CH$NAME: Fumonisin B3
CH$NAME: 2-Amino-3,10-dihydroxy-14,15-bis(3,4-dicarboxybutyryloxy)-12,16-dimethylicosane
CH$NAME: 2-[2-[19-amino-6-(3,4-dicarboxybutanoyloxy)-11,18-dihydroxy-5,9-dimethylicosan-7-yl]oxy-2-oxoethyl]butanedioic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₃₄H₅₉NO₁₄
CH$EXACT_MASS: 705.3936
CH$SMILES: CCCCC(C)C(C(CC(C)CC(CCCCCCC(C(C)N)O)O)OC(=O)CC(CC(=O)O)C(=O)O)OC(=O)CC(CC(=O)O)C(=O)O
CH$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)
CH$LINK: CAS 136379-59-4
CH$LINK: PUBCHEM CID:15817722
CH$LINK: INCHIKEY CPCRJSQNWHCGOP-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 26515359

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$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: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 7500
AC$CHROMATOGRAPHY: COLUMN_NAME Hypersil GOLD C18 1.9 um 100 x 2.1 mm Thermo Fisher Scientific
AC$CHROMATOGRAPHY: FLOW_GRADIENT 100/0 at 0 min, 0/100 at 30 min, 0/100 at 35 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 22.242 min
AC$CHROMATOGRAPHY: SOLVENT A water with 5% methanol and 0.1% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% acetic acid

MS$FOCUSED_ION: BASE_PEAK 706.4018
MS$FOCUSED_ION: PRECURSOR_M/Z 706.4008
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 23140051.16699
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.2.0

PK$SPLASH: splash10-014r-2619000000-9e8461ec3160f13dc7a7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0541 C4H7+ 1 55.0542 -2.06
  67.0542 C5H7+ 1 67.0542 -1
  69.0698 C5H9+ 1 69.0699 -1.41
  70.065 C4H8N+ 1 70.0651 -1.85
  74.06 C3H8NO+ 1 74.06 0
  81.0697 C6H9+ 1 81.0699 -2.32
  83.0854 C6H11+ 1 83.0855 -1.18
  93.0698 C7H9+ 1 93.0699 -0.82
  95.0854 C7H11+ 1 95.0855 -1.3
  96.0803 C6H10N+ 1 96.0808 -4.87
  97.1013 C7H13+ 1 97.1012 1.7
  105.0699 C8H9+ 1 105.0699 0.13
  107.0855 C8H11+ 1 107.0855 -0.03
  109.1011 C8H13+ 1 109.1012 -1.09
  113.0233 C5H5O3+ 1 113.0233 -0.3
  119.085 C9H11+ 1 119.0855 -4.45
  121.1012 C9H13+ 1 121.1012 0.22
  123.1166 C9H15+ 1 123.1168 -1.64
  133.1012 C10H13+ 1 133.1012 0.53
  135.1169 C10H15+ 1 135.1168 0.58
  137.1324 C10H17+ 1 137.1325 -0.7
  141.0182 C6H5O4+ 1 141.0182 0.01
  147.1168 C11H15+ 1 147.1168 -0.29
  149.1326 C11H17+ 1 149.1325 0.98
  151.148 C11H19+ 1 151.1481 -1.01
  159.0287 C6H7O5+ 1 159.0288 -0.81
  161.1318 C12H17+ 1 161.1325 -4.45
  163.1477 C12H19+ 1 163.1481 -2.49
  177.1646 C13H21+ 1 177.1638 4.61
  189.1645 C14H21+ 1 189.1638 3.92
  194.19 C13H24N+ 1 194.1903 -1.89
  203.1798 C15H23+ 1 203.1794 1.78
  208.206 C14H26N+ 1 208.206 -0.12
  220.2058 C15H26N+ 1 220.206 -0.79
  234.2212 C16H28N+ 1 234.2216 -1.7
  238.2163 C15H28NO+ 1 238.2165 -1.09
  318.3151 C22H40N+ 1 318.3155 -1.29
  336.3257 C22H42NO+ 1 336.3261 -1.29
  354.3362 C22H44NO2+ 1 354.3367 -1.34
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  55.0541 3944.4 14
  67.0542 5999.8 22
  69.0698 15394.4 57
  70.065 14559.7 54
  74.06 22541.7 84
  81.0697 24564.6 91
  83.0854 10017.4 37
  93.0698 11591.7 43
  95.0854 37194.2 139
  96.0803 3655.7 13
  97.1013 7637 28
  105.0699 3688.9 13
  107.0855 19191.1 71
  109.1011 38485 144
  113.0233 35781.9 133
  119.085 7030.7 26
  121.1012 19818.5 74
  123.1166 22104.3 82
  133.1012 11186.3 41
  135.1169 20494.2 76
  137.1324 7146.9 26
  141.0182 74499.4 278
  147.1168 16972.2 63
  149.1326 24485.2 91
  151.148 8227.1 30
  159.0287 22472.8 84
  161.1318 6587.2 24
  163.1477 9824.9 36
  177.1646 4909.2 18
  189.1645 4217.5 15
  194.19 14006.9 52
  203.1798 2834.3 10
  208.206 27309.2 102
  220.2058 28616.4 107
  234.2212 6788.1 25
  238.2163 24734.1 92
  318.3151 266880.8 999
  336.3257 239776.3 897
  354.3362 33650.7 125
//