ACCESSION: MSBNK-AAFC-AC000260
RECORD_TITLE: Verrucarin J; LC-ESI-ITFT; MS2; CE: 30; R=17500; [M+H]+
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 30(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$FOCUSED_ION: BASE_PEAK 95.0492
MS$FOCUSED_ION: PRECURSOR_M/Z 485.2164
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$SPLASH: splash10-01ot-9620000000-578428e0e8f79029981a
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  67.0547 C5H7+ 6.92
  95.0492 C6H7O1+ 0.57
  97.0284 C5H5O2+ -0.04
  105.0698 C8H9+ -0.84
  113.0595 C6H9O2+ -1.84
  143.0849 C11H11+ -4.47
  159.116 C12H15+ -5.3
  185.1315 C14H17+ -5.38
  187.1107 C13H15O1+ -5.63
  203.142 C14H19O1+ -5.21
  213.1263 C15H17O1+ -5.19
  231.1367 C15H19O2+ -5.49
  249.1471 C15H21O3+ -5.74
  343.1886 C21H27O4+ -5.23
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  67.0542 13037773.0 151
  95.0491 85335216.0 999
  97.0284 10208624.0 118
  105.0699 4238175.5 48
  113.0597 62890940.0 735
  143.0855 2793280.0 31
  159.1168 2964585.25 33
  185.1325 5687797.0 65
  187.1118 4762600.0 54
  203.1431 2873811.0 32
  213.1274 3917609.25 44
  231.138 14205029.0 165
  249.1485 3706061.0 42
  343.1904 9108357.0 105
//