ACCESSION: MSBNK-HBM4EU-HB003558
RECORD_TITLE: Fumonisin B3; LC-ESI-ITFT; MS2; CE: 40%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal)
AC$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$SPLASH: splash10-00kr-0209000000-f2bd99e2ff43bcc6b51f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.054 C4H7+ 1 55.0542 -3.23
  67.0541 C5H7+ 1 67.0542 -1.91
  69.0698 C5H9+ 1 69.0699 -0.42
  70.065 C4H8N+ 1 70.0651 -2.28
  74.06 C3H8NO+ 1 74.06 -0.21
  81.0698 C6H9+ 1 81.0699 -0.53
  83.0856 C6H11+ 1 83.0855 1.3
  85.0283 C4H5O2+ 1 85.0284 -1.59
  93.0698 C7H9+ 1 93.0699 -0.32
  95.0855 C7H11+ 1 95.0855 -0.09
  97.1012 C7H13+ 1 97.1012 0.21
  105.0701 C8H9+ 1 105.0699 2.53
  107.0855 C8H11+ 1 107.0855 -0.67
  109.1012 C8H13+ 1 109.1012 -0.18
  113.0232 C5H5O3+ 1 113.0233 -0.84
  119.0854 C9H11+ 1 119.0855 -0.8
  121.101 C9H13+ 1 121.1012 -1.23
  123.1168 C9H15+ 1 123.1168 -0.59
  133.1012 C10H13+ 1 133.1012 0.07
  135.1169 C10H15+ 1 135.1168 0.58
  137.1326 C10H17+ 1 137.1325 1.08
  141.0183 C6H5O4+ 1 141.0182 0.33
  147.117 C11H15+ 1 147.1168 0.85
  149.1325 C11H17+ 1 149.1325 -0.14
  151.148 C11H19+ 1 151.1481 -0.7
  159.0288 C6H7O5+ 1 159.0288 0.24
  161.1325 C12H17+ 1 161.1325 0.38
  163.148 C12H19+ 1 163.1481 -0.62
  177.1639 C13H21+ 1 177.1638 0.91
  189.164 C14H21+ 1 189.1638 0.94
  191.1799 C14H23+ 1 191.1794 2.4
  199.3929 C11H51O+ 1 199.3934 -2.79
  203.1796 C15H23+ 2 203.1794 0.81
  205.1942 H31NO10+ 2 205.1942 -0.23
  208.2061 C14H26N+ 1 208.206 0.76
  220.2059 C15H26N+ 1 220.206 -0.16
  226.2166 C14H28NO+ 1 226.2165 0.37
  234.2211 C16H28N+ 1 234.2216 -2.29
  238.2167 C15H28NO+ 1 238.2165 0.83
  245.2267 C3H35NO10+ 2 245.2255 4.82
  256.2271 C15H30NO2+ 1 256.2271 0.15
  281.2821 C4H43NO11+ 1 281.2831 -3.27
  301.2887 C22H37+ 2 301.289 -0.86
  318.3154 C22H40N+ 1 318.3155 -0.43
  319.3007 C22H39O+ 1 319.2995 3.66
  336.3258 C22H42NO+ 1 336.3261 -0.74
  337.3109 C22H41O2+ 2 337.3101 2.4
  354.3366 C22H44NO2+ 1 354.3367 -0.22
  494.3476 C28H48NO6+ 1 494.3476 -0.09
  512.3592 C28H50NO7+ 1 512.3582 1.94
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
  55.054 2645.5 3
  67.0541 4496.1 6
  69.0698 13087.6 19
  70.065 4797.3 7
  74.06 26361 39
  81.0698 18145.1 27
  83.0856 7537.3 11
  85.0283 2322.1 3
  93.0698 5634.9 8
  95.0855 27283.4 40
  97.1012 5370.8 7
  105.0701 2128.2 3
  107.0855 11576.7 17
  109.1012 31648.8 47
  113.0232 18099.5 26
  119.0854 3625.5 5
  121.101 17074.7 25
  123.1168 25199.7 37
  133.1012 11150.3 16
  135.1169 24632.4 36
  137.1326 12828.8 19
  141.0183 73989.9 110
  147.117 12384.1 18
  149.1325 25499.2 37
  151.148 16175.2 24
  159.0288 35627.3 53
  161.1325 7199.9 10
  163.148 15190 22
  177.1639 10604.2 15
  189.164 8483.7 12
  191.1799 8415.9 12
  199.3929 3641.1 5
  203.1796 16594.7 24
  205.1942 6495.1 9
  208.2061 13814.6 20
  220.2059 17062 25
  226.2166 10664.4 15
  234.2211 2304.3 3
  238.2167 32437.9 48
  245.2267 2840.2 4
  256.2271 16189.5 24
  281.2821 3907.3 5
  301.2887 9325.3 13
  318.3154 466290.2 693
  319.3007 9725.1 14
  336.3258 671367.4 999
  337.3109 3783.8 5
  354.3366 159293.6 237
  494.3476 6603.8 9
  512.3592 15928.6 23
//