ACCESSION: MSBNK-HBM4EU-HB003560
RECORD_TITLE: Fumonisin B3; LC-ESI-ITFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$SPLASH: splash10-07jd-5913000000-4fd30a3004c90ab8854f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.054 C4H7+ 1 55.0542 -4.97
  67.0542 C5H7+ 1 67.0542 -0.88
  69.0698 C5H9+ 1 69.0699 -1.64
  70.065 C4H8N+ 1 70.0651 -2.5
  74.0599 C3H8NO+ 1 74.06 -1.24
  81.0697 C6H9+ 1 81.0699 -1.76
  83.0853 C6H11+ 1 83.0855 -2.37
  85.0281 C4H5O2+ 1 85.0284 -3.65
  93.0697 C7H9+ 1 93.0699 -2.37
  95.0854 C7H11+ 1 95.0855 -0.9
  96.0804 C6H10N+ 1 96.0808 -4.16
  105.0696 C8H9+ 1 105.0699 -2.7
  107.0852 C8H11+ 1 107.0855 -2.73
  109.101 C8H13+ 1 109.1012 -1.37
  113.0232 C5H5O3+ 1 113.0233 -1.38
  119.0851 C9H11+ 1 119.0855 -3.74
  121.1011 C9H13+ 1 121.1012 -0.66
  123.1168 C9H15+ 1 123.1168 -0.46
  133.1014 C10H13+ 1 133.1012 2.02
  135.1166 C10H15+ 1 135.1168 -1.56
  137.132 C10H17+ 1 137.1325 -3.81
  141.018 C6H5O4+ 1 141.0182 -1.83
  147.1163 C11H15+ 1 147.1168 -3.41
  149.1323 C11H17+ 1 149.1325 -1.17
  159.0283 C6H7O5+ 1 159.0288 -3.21
  161.1322 C12H17+ 1 161.1325 -1.89
  194.1907 C13H24N+ 1 194.1903 2.12
  201.0264 C7H7NO6+ 1 201.0268 -1.78
  208.205 C14H26N+ 1 208.206 -4.89
  220.2064 C15H26N+ 1 220.206 1.98
  234.2211 C16H28N+ 1 234.2216 -2.42
  238.2163 C15H28NO+ 1 238.2165 -1.03
  318.315 C22H40N+ 1 318.3155 -1.58
  336.3258 C22H42NO+ 1 336.3261 -0.74
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  55.054 6982.9 92
  67.0542 12481 165
  69.0698 17121.1 226
  70.065 18374.7 243
  74.0599 25405.8 336
  81.0697 38271 506
  83.0853 5748.6 76
  85.0281 15331.2 202
  93.0697 16949.5 224
  95.0854 51390.5 679
  96.0804 7380.9 97
  105.0696 5827.8 77
  107.0852 21159.2 279
  109.101 47926.3 634
  113.0232 50572 669
  119.0851 9634.2 127
  121.1011 23001.6 304
  123.1168 14382.3 190
  133.1014 9837.2 130
  135.1166 17300.4 228
  137.132 5228.6 69
  141.018 70850.8 937
  147.1163 8232.9 108
  149.1323 10515.2 139
  159.0283 14162.1 187
  161.1322 9006.7 119
  194.1907 11391.4 150
  201.0264 5933.5 78
  208.205 14500.3 191
  220.2064 16296.3 215
  234.2211 5785.2 76
  238.2163 16770 221
  318.315 68472.4 905
  336.3258 75516.2 999
//