ACCESSION: MSBNK-AAFC-AC000935
RECORD_TITLE: Fumonisin La4; LC-ESI-ITFT; MS2; CE: 55; 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 55(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$FOCUSED_ION: BASE_PEAK 69.0328
MS$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$SPLASH: splash10-066r-9800000000-8c1e2649a20be2cfb43f
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  176.0335 C6H8O6- 5.03
  190.0494 C7H10O6- 5.97
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  51.6054 2927.922119140625 65
  69.0328 43907.84765625 999
  71.0121 3949.537353515625 88
  75.7627 2720.709228515625 60
  87.1582 3257.315673828125 73
  112.7982 3110.64404296875 69
  113.0225 16905.595703125 384
  157.0124 26710.376953125 607
  176.0326 4123.177734375 92
  190.0483 3395.15576171875 76
  329.6878 3854.56298828125 86
  424.8189 3691.540283203125 83
  684.9815 4211.92919921875 94
//