ACCESSION: MSBNK-AAFC-AC000932
RECORD_TITLE: Fumonisin La4; LC-ESI-ITFT; MS2; CE: 20; R=17500; [M-H]-
DATE: 2017.07.07
AUTHORS: Justin B. Renaud, Mark W. Sumarah, Agriculture and Agri-Food Canada
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE isolated standard

CH$NAME: Fumonisin La4
CH$COMPOUND_CLASS: Natural Product; Fungal metabolite
CH$FORMULA: C₃₄H₅₈O₁₄
CH$EXACT_MASS: 690.38265
CH$SMILES: CCCC[C@H]([C@@H](OC(C[C@H](C(O)=O)CC(O)=O)=O)[C@@H](OC(C[C@H](C(O)=O)CC(O)=O)=O)C[C@H](CCCCCCCC[C@H](O)C(O)C)C)C
CH$IUPAC: InChI=1S/C34H58O14/c1-5-6-14-22(3)32(48-31(42)20-25(34(45)46)18-29(39)40)27(47-30(41)19-24(33(43)44)17-28(37)38)16-21(2)13-11-9-7-8-10-12-15-26(36)23(4)35/h21-27,32,35-36H,5-20H2,1-4H3,(H,37,38)(H,39,40)(H,43,44)(H,45,46)/t21-,22+,23?,24+,25+,26-,27-,32+/m0/s1
CH$LINK: INCHIKEY ROPHOAFGZRNKDO-SNXTYUPGSA-N
CH$LINK: PUBCHEM CID:137628520

AC$INSTRUMENT: Q-Exactive Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: IONIZATION_VOLTAGE 3.9 kV
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20(NCE)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Agilent RRHD Eclipse 50 x 2 mm, 1.8 uM
AC$CHROMATOGRAPHY: FLOW_GRADIENT 100:0 at 0 min, 100:0 at 0.5 min, 0:100 at 3.5 min, 0:100 at 5.5 min, 100:0 at 7 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL min-1
AC$CHROMATOGRAPHY: RETENTION_TIME 3.64
AC$CHROMATOGRAPHY: NAPS_RTI 1188
AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA
AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA

MS$FOCUSED_ION: BASE_PEAK 157.0122
MS$FOCUSED_ION: PRECURSOR_M/Z 689.3759
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: DEPROFILE Proteowizard
MS$DATA_PROCESSING: RECALIBRATE based on Fragment ion formula determination
MS$DATA_PROCESSING: INTENSITY CUTOFF 0.05 Base Peak

PK$SPLASH: splash10-0a4i-0900031000-7a77cd17100e653d814f
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  531.3517 C28H51O9- -4.07
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  157.0122 143982.625 999
  531.3539 51719.79296875 358
  689.3691 20973.375 144
//