ACCESSION: MSBNK-Athens_Univ-AU596903
RECORD_TITLE: Fumonisin B2; 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 5969
CH$NAME: Fumonisin B2
CH$NAME: Fumonisin B2, Fusarium moniliforme
CH$NAME: 2-[2-[19-amino-6-(3,4-dicarboxybutanoyloxy)-16,18-dihydroxy-5,9-dimethylicosan-7-yl]oxy-2-oxoethyl]butanedioic acid
CH$COMPOUND_CLASS: Natural Product; Fungal metabolite
CH$FORMULA: C34H59NO14
CH$EXACT_MASS: 705.3936
CH$SMILES: CCCCC(C)C(C(CC(C)CCCCCCC(CC(C(C)N)O)O)OC(=O)CC(CC(=O)O)C(=O)O)OC(=O)CC(CC(=O)O)C(=O)O
CH$IUPAC: InChI=1S/C34H59NO14/c1-5-6-12-21(3)32(49-31(43)18-24(34(46)47)16-29(40)41)27(48-30(42)17-23(33(44)45)15-28(38)39)14-20(2)11-9-7-8-10-13-25(36)19-26(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$LINK: CAS
116355-84-1
CH$LINK: CHEMSPIDER
3314
CH$LINK: INCHIKEY
UXDPXZQHTDAXOZ-UHFFFAOYSA-N
CH$LINK: PUBCHEM
CID:3432
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 10.397 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$FOCUSED_ION: BASE_PEAK 706.3998
MS$FOCUSED_ION: PRECURSOR_M/Z 706.4008
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: splash10-000i-0009011000-4377135e3179ccb323e9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
141.0196 C9H3NO+ 2 141.0209 -9.34
159.0275 C6H7O5+ 2 159.0288 -8.1
203.18 C15H23+ 2 203.1794 2.79
318.315 C22H40N+ 5 318.3155 -1.54
319.2973 C4H47O14+ 5 319.296 4.12
319.3162 C11H45NO8+ 5 319.314 6.93
336.3262 C22H42NO+ 5 336.3261 0.27
337.3287 C4H51NO14+ 6 337.3304 -5.13
354.3355 C22H44NO2+ 6 354.3367 -3.14
355.3368 C26H43+ 6 355.3359 2.56
372.3474 C22H46NO3+ 5 372.3472 0.6
512.3545 C25H52O10+ 5 512.3555 -1.86
513.3661 C28H51NO7+ 5 513.366 0.17
530.3674 C28H52NO8+ 4 530.3687 -2.46
531.3643 C24H53NO11+ 7 531.3613 5.68
670.3827 C34H56NO12+ 1 670.3797 4.53
688.3953 C34H58NO13+ 1 688.3903 7.28
689.4006 C34H59NO13+ 1 689.3981 3.58
706.4107 C34H60NO14+ 1 706.4008 13.94
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
141.0196 328 66
159.0275 544 109
203.18 492 99
318.315 2320 468
319.2973 396 79
319.3162 680 137
336.3262 4948 999
337.3287 1220 246
354.3355 2860 577
355.3368 664 134
372.3474 516 104
512.3545 920 185
513.3661 368 74
530.3674 716 144
531.3643 504 101
670.3827 376 75
688.3953 836 168
689.4006 576 116
706.4107 1460 294
//
