ACCESSION: MSBNK-AAFC-AC000943
RECORD_TITLE: Fumonisin Py4; LC-ESI-ITFT; MS2; CE: 40; 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$NAME: Fumonisin Py4
CH$COMPOUND_CLASS: Natural Product; Fungal metabolite
CH$FORMULA: C₃₄H₅₆O₁₄
CH$EXACT_MASS: 688.367
CH$SMILES: CCCC[C@H]([C@@H](OC(C[C@H](C(O)=O)CC(O)=O)=O)[C@@H](OC(C[C@H](C(O)=O)CC(O)=O)=O)C[C@H](CCCCCCCC[C@H](O)C(C)=O)C)C
CH$IUPAC: InChI=1S/C34H56O14/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/h21-22,24-27,32,36H,5-20H2,1-4H3,(H,37,38)(H,39,40)(H,43,44)(H,45,46)/t21-,22+,24+,25+,26-,27-,32+/m0/s1
CH$LINK: INCHIKEY PUZDIGQDECBVJT-FLTFDZFMSA-N
CH$LINK: PUBCHEM CID:137628494

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 40(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$CHROMATOGRAPHY: RETENTION_TIME 3.78
AC$CHROMATOGRAPHY: NAPS_RTI 1270
AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA
AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA

MS$FOCUSED_ION: BASE_PEAK 157.0121
MS$FOCUSED_ION: PRECURSOR_M/Z 687.3603
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$SPLASH: splash10-0a4i-3900000000-ad24d899f75de77727b6
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  351.0212 C11H11O13- 2.1
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  60.1075 2625.03076171875 31
  69.0327 35378.0 442
  84.0337 3000.740478515625 36
  111.1108 3049.06298828125 37
  113.0224 26276.693359375 328
  118.7233 3487.732666015625 42
  119.9226 3097.279541015625 37
  157.0121 79697.7421875 999
  195.7428 3446.413330078125 42
  201.7557 3708.7734375 45
  233.9177 3789.24072265625 46
  351.0205 3252.343994140625 39
//