ACCESSION: MSBNK-Athens_Univ-AU596804
RECORD_TITLE: Fumonisin B1; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+
DATE: 2020.04.11
AUTHORS: Varvara Nikolopoulou, Anthi Panara, Reza Aalizadeh, Nikolaos Thomaidis
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2020 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 5968

CH$NAME: Fumonisin B1
CH$NAME: 2-[2-[19-amino-6-(3,4-dicarboxybutanoyloxy)-11,16,18-trihydroxy-5,9-dimethylicosan-7-yl]oxy-2-oxoethyl]butanedioic acid
CH$COMPOUND_CLASS: Natural Product; Fungal metabolite
CH$FORMULA: C₃₄H₅₉NO₁₅
CH$EXACT_MASS: 721.3885
CH$SMILES: CCCCC(C)C(C(CC(C)CC(CCCCC(CC(C(C)N)O)O)O)OC(=O)CC(CC(=O)O)C(=O)O)OC(=O)CC(CC(=O)O)C(=O)O
CH$IUPAC: InChI=1S/C34H59NO15/c1-5-6-9-20(3)32(50-31(44)17-23(34(47)48)15-29(41)42)27(49-30(43)16-22(33(45)46)14-28(39)40)13-19(2)12-24(36)10-7-8-11-25(37)18-26(38)21(4)35/h19-27,32,36-38H,5-18,35H2,1-4H3,(H,39,40)(H,41,42)(H,45,46)(H,47,48)
CH$LINK: CAS 116355-83-0
CH$LINK: CHEMSPIDER 3313
CH$LINK: INCHIKEY UVBUBMSSQKOIBE-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:3431

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.642 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 722.3951
MS$FOCUSED_ION: PRECURSOR_M/Z 722.3957
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.8.0

PK$SPLASH: splash10-0f89-0419000000-54fe0afce1dbe24caada
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  121.1012 C9H13+ 1 121.1012 0.31
  123.1153 C9H15+ 1 123.1168 -12.13
  133.1019 C10H13+ 1 133.1012 5.11
  135.1159 C10H15+ 1 135.1168 -6.5
  137.1312 C10H17+ 1 137.1325 -9.34
  141.0178 C6H5O4+ 2 141.0182 -3.26
  145.102 C11H13+ 1 145.1012 5.34
  147.1165 C11H15+ 1 147.1168 -2.19
  149.131 C11H17+ 1 149.1325 -9.93
  151.1126 C10H15O+ 1 151.1117 5.81
  151.1479 C11H19+ 1 151.1481 -1.66
  159.0285 C6H7O5+ 2 159.0288 -1.97
  159.1181 C12H15+ 1 159.1168 8.19
  161.1322 C12H17+ 1 161.1325 -1.88
  163.1475 C12H19+ 1 163.1481 -4.14
  165.1629 C12H21+ 1 165.1638 -5.46
  168.1377 C10H18NO+ 3 168.1383 -3.7
  173.1331 C13H17+ 1 173.1325 3.55
  175.1487 C13H19+ 1 175.1481 3.51
  177.1632 C13H21+ 1 177.1638 -3.1
  186.1491 C10H20NO2+ 3 186.1489 1.06
  187.1517 C7H23O5+ 2 187.154 -12.39
  189.1613 C14H21+ 2 189.1638 -13.09
  192.1743 C13H22N+ 3 192.1747 -2.07
  201.1641 C15H21+ 2 201.1638 1.48
  203.1792 C15H23+ 2 203.1794 -1.26
  204.1594 C10H22NO3+ 3 204.1594 -0.24
  210.1876 C3H30O9+ 4 210.1884 -4.01
  222.1874 C4H30O9+ 4 222.1884 -4.85
  236.1995 C12H28O4+ 3 236.1982 5.4
  240.1939 C11H28O5+ 3 240.1931 3.09
  243.213 C18H27+ 4 243.2107 9.5
  245.2259 C3H35NO10+ 3 245.2255 1.46
  254.209 C12H30O5+ 4 254.2088 0.89
  259.2403 C4H37NO10+ 4 259.2412 -3.35
  299.2712 C7H41NO10+ 6 299.2725 -4.22
  300.276 C14H38NO5+ 6 300.2744 5.17
  316.2996 C22H38N+ 5 316.2999 -0.73
  317.2855 C22H37O+ 5 317.2839 5.06
  317.3051 C19H41O3+ 5 317.305 0.14
  334.3103 C22H40NO+ 5 334.3104 -0.5
  335.3147 C4H49NO14+ 5 335.3148 -0.08
  336.3175 C11H46NO9+ 5 336.3167 2.31
  352.3206 C22H42NO2+ 5 352.321 -1.08
  353.326 C19H45O5+ 7 353.3262 -0.52
  354.3264 C11H48NO10+ 7 354.3273 -2.49
  370.3307 C22H44NO3+ 6 370.3316 -2.22
  371.3338 C26H43O+ 6 371.3308 7.9
  492.3296 C25H48O9+ 6 492.3293 0.61
  510.3426 C28H48NO7+ 7 510.3425 0.14
  511.3461 C25H51O10+ 7 511.3477 -3.03
  528.3529 C28H50NO8+ 5 528.3531 -0.4
  529.3563 C25H53O11+ 5 529.3582 -3.68
  546.3555 C32H50O7+ 6 546.3551 0.71
  686.3692 C34H56NO13+ 1 686.3746 -7.87
  687.3782 C34H57NO13+ 1 687.3824 -6.18
  704.3849 C34H58NO14+ 1 704.3852 -0.34
  705.3939 C34H59NO14+ 1 705.393 1.25
PK$NUM_PEAK: 58
PK$PEAK: m/z int. rel.int.
  121.1012 492 37
  123.1153 604 45
  133.1019 712 54
  135.1159 1020 77
  137.1312 500 38
  141.0178 1240 94
  145.102 496 37
  147.1165 1292 98
  149.131 808 61
  151.1126 308 23
  151.1479 1016 77
  159.0285 1500 114
  159.1181 320 24
  161.1322 1284 97
  163.1475 856 65
  165.1629 704 53
  168.1377 836 63
  173.1331 332 25
  175.1487 772 58
  177.1632 492 37
  186.1491 2220 168
  187.1517 612 46
  189.1613 792 60
  192.1743 440 33
  201.1641 1260 95
  203.1792 392 29
  204.1594 380 28
  210.1876 780 59
  222.1874 336 25
  236.1995 1080 82
  240.1939 344 26
  243.213 400 30
  245.2259 720 54
  254.209 596 45
  259.2403 420 31
  299.2712 460 35
  300.276 300 22
  316.2996 3984 303
  317.2855 644 49
  317.3051 1112 84
  334.3103 13128 999
  335.3147 3368 256
  336.3175 320 24
  352.3206 9656 734
  353.326 2712 206
  354.3264 676 51
  370.3307 2240 170
  371.3338 376 28
  492.3296 456 34
  510.3426 1228 93
  511.3461 528 40
  528.3529 1000 76
  529.3563 340 25
  546.3555 420 31
  686.3692 472 35
  687.3782 300 22
  704.3849 700 53
  705.3939 360 27
//