ACCESSION: MSBNK-Athens_Univ-AU596803
RECORD_TITLE: Fumonisin B1; LC-ESI-QTOF; MS2; CE: 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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 8.691 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$FOCUSED_ION: BASE_PEAK 722.3954
MS$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$SPLASH: splash10-0uk9-0119021300-c6537c8ed84245ebff6a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  133.0985 C10H13+ 1 133.1012 -20.06
  135.1153 C10H15+ 1 135.1168 -11.35
  149.1342 C11H17+ 1 149.1325 11.32
  151.148 C11H19+ 1 151.1481 -0.8
  159.0283 C6H7O5+ 2 159.0288 -3.43
  165.1628 C12H21+ 1 165.1638 -5.95
  186.1483 C10H20NO2+ 3 186.1489 -2.72
  201.1631 H27NO10+ 2 201.1629 0.54
  204.1581 C10H22NO3+ 3 204.1594 -6.51
  210.1874 C3H30O9+ 4 210.1884 -4.93
  236.203 C5H32O9+ 4 236.2041 -4.78
  245.225 C3H35NO10+ 4 245.2255 -2.16
  254.213 C15H28NO2+ 4 254.2115 6.25
  263.2365 C3H37NO11+ 5 263.2361 1.3
  272.2213 C15H30NO3+ 4 272.222 -2.53
  279.2697 C19H35O+ 4 279.2682 5.05
  316.2994 C22H38N+ 5 316.2999 -1.61
  317.2824 C7H43NO11+ 6 317.2831 -2.05
  334.3095 C22H40NO+ 5 334.3104 -2.84
  335.3128 C4H49NO14+ 5 335.3148 -5.87
  352.3209 C22H42NO2+ 5 352.321 -0.32
  353.3226 C26H41+ 6 353.3203 6.57
  370.331 C22H44NO3+ 6 370.3316 -1.51
  371.337 C19H47O6+ 6 371.3367 0.81
  388.3435 C22H46NO4+ 4 388.3421 3.52
  492.3329 C28H46NO6+ 7 492.332 1.95
  510.3408 C25H50O10+ 6 510.3398 1.87
  511.3525 C18H55O15+ 7 511.3535 -1.98
  528.3523 C28H50NO8+ 4 528.3531 -1.58
  529.3533 C32H49O6+ 5 529.3524 1.8
  546.3643 C28H52NO9+ 5 546.3637 1.13
  547.3646 C32H51O7+ 6 547.3629 2.99
  668.3614 C31H56O15+ 3 668.3614 0
  668.3847 C31H58NO14+ 2 668.3852 -0.76
  686.3736 C34H56NO13+ 1 686.3746 -1.48
  687.375 C34H57NO13+ 2 687.3824 -10.81
  688.3735 C34H56O14+ 2 688.3665 10.17
  704.3815 C34H58NO14+ 1 704.3852 -5.16
  705.3887 C34H59NO14+ 1 705.393 -6.12
  706.3945 C34H60NO14+ 2 706.4008 -8.94
  722.3922 C34H60NO15+ 1 722.3957 -4.94
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  133.0985 348 50
  135.1153 724 105
  149.1342 336 49
  151.148 384 56
  159.0283 460 67
  165.1628 460 67
  186.1483 1212 177
  201.1631 436 63
  204.1581 356 52
  210.1874 356 52
  236.203 308 45
  245.225 356 52
  254.213 520 76
  263.2365 372 54
  272.2213 492 71
  279.2697 344 50
  316.2994 1324 193
  317.2824 676 98
  334.3095 5356 783
  335.3128 1264 184
  352.3209 6832 999
  353.3226 2120 309
  370.331 3292 481
  371.337 792 115
  388.3435 432 63
  492.3329 352 51
  510.3408 1396 204
  511.3525 640 93
  528.3523 1952 285
  529.3533 820 119
  546.3643 1260 184
  547.3646 400 58
  668.3614 304 44
  668.3847 328 47
  686.3736 1524 222
  687.375 520 76
  688.3735 372 54
  704.3815 2704 395
  705.3887 1840 269
  706.3945 408 59
  722.3922 4152 607
//