ACCESSION: MSBNK-AAFC-AC000267
RECORD_TITLE: Verrucarin J; LC-ESI-ITFT; MS2; CE: 50; R=17500; [M+Na]+
DATE: 2017.07.07
AUTHORS: Justin B. Renaud, J. David Miller, Mark W. Sumarah, Agriculture and Agri-Food Canada
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2017
PUBLICATION: Renaud, J. B.; Sumarah, M. W. Data Independent Acquisition-Digital Archiving Mass Spectrometry: Application to Single Kernel Mycotoxin Analysis of Fusarium Graminearum Infected Maize. Analytical and Bioanalytical Chemistry 2016, 408 (12), 3083–91. DOI:10.1007/s00216-016-9391-5
COMMENT: CONFIDENCE isolated standard

CH$NAME: Verrucarin J
CH$NAME: Muconomycin B
CH$COMPOUND_CLASS: Natural Product; Fungal metabolite
CH$FORMULA: C₂₇H₃₂O₈
CH$EXACT_MASS: 484.20971
CH$SMILES: CC1=C[C@@H]2[C@@]3(CC1)COC(=O)/C=C(/CCOC(=O)/C=C/C=C/C(=O)O[C@H]4[C@]3([C@]5(CO5)[C@@H](C4)O2)C)\C
CH$IUPAC: InChI=1S/C27H32O8/c1-17-8-10-26-15-32-24(30)13-18(2)9-11-31-22(28)6-4-5-7-23(29)35-19-14-21(34-20(26)12-17)27(16-33-27)25(19,26)3/h4-7,12-13,19-21H,8-11,14-16H2,1-3H3/b6-4+,7-5+,18-13+/t19-,20-,21-,25-,26-,27+/m1/s1
CH$LINK: INCHIKEY GXCGYHWSYNQVHU-UGAPSZEOSA-N
CH$LINK: CAS 4643-58-7
CH$LINK: PUBCHEM CID:6437363
CH$LINK: CHEMSPIDER 10210057
CH$LINK: KNAPSACK C00012672

AC$INSTRUMENT: Q-Exactive Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: IONIZATION_VOLTAGE 3.9 kV
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50(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$CHROMATOGRAPHY: RETENTION_TIME 3.97
AC$CHROMATOGRAPHY: NAPS_RTI 1400
AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA
AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA

MS$FOCUSED_ION: BASE_PEAK 135.0412
MS$FOCUSED_ION: PRECURSOR_M/Z 507.1984
MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+
MS$DATA_PROCESSING: DEPROFILE Proteowizard
MS$DATA_PROCESSING: RECALIBRATE based on Fragment ion formula determination
MS$DATA_PROCESSING: INTENSITY CUTOFF 0.05 Base Peak

PK$SPLASH: splash10-000i-1900000000-70398e241680295a408f
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  67.0549 C5H7+ 9.9
  79.0547 C6H7+ 5.87
  93.07 C7H9+ 1.2
  95.0493 C6H7O1+ 1.62
  105.0701 C8H9+ 2.02
  119.0854 C9H11+ -1.18
  135.0412 C6H8O2Na1+ -3.35
  165.0153 C6H6O4Na1+ -3.15
  231.1372 C15H19O2+ -3.32
  277.0676 C12H14O6Na1+ -2.34
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  67.0542 111945.53125 52
  79.0542 75245.2734375 34
  93.0699 77590.28125 36
  95.0491 155226.71875 73
  105.0699 130714.0546875 61
  119.0855 72546.1796875 33
  135.0417 2096194.375 999
  165.0158 155028.984375 72
  231.138 74336.515625 34
  277.0682 171418.8125 80
//