ACCESSION: MSBNK-Athens_Univ-AU596904
RECORD_TITLE: Fumonisin B2; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$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 10.398 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$FOCUSED_ION: BASE_PEAK 706.4019
MS$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: splash10-00kr-0009000000-7cf847c8cd566387b10d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
141.017 C6H5O4+ 1 141.0182 -8.74
147.117 C11H15+ 1 147.1168 1
159.0292 C6H7O5+ 2 159.0288 2.46
205.1983 C8H29O5+ 3 205.201 -12.91
238.2173 C15H28NO+ 4 238.2165 3.28
256.2269 C15H30NO2+ 4 256.2271 -0.92
318.3157 C22H40N+ 5 318.3155 0.57
319.317 C4H49NO13+ 5 319.3198 -8.82
336.3253 C22H42NO+ 5 336.3261 -2.32
337.3283 C4H51NO14+ 5 337.3304 -6.31
338.332 C11H48NO9+ 6 338.3324 -0.92
354.3364 C22H44NO2+ 4 354.3367 -0.76
355.3366 C26H43+ 6 355.3359 1.79
494.3465 C28H48NO6+ 6 494.3476 -2.25
512.353 C25H52O10+ 6 512.3555 -4.89
512.3644 C21H54NO12+ 6 512.3641 0.65
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
141.017 576 93
147.117 384 62
159.0292 752 121
205.1983 300 48
238.2173 540 87
256.2269 424 68
318.3157 5084 824
319.317 1052 170
336.3253 6160 999
337.3283 2260 366
338.332 384 62
354.3364 1928 312
355.3366 672 108
494.3465 376 60
512.353 336 54
512.3644 644 104
//
