ACCESSION: MSBNK-AAFC-AC000261
RECORD_TITLE: Verrucarin J; LC-ESI-ITFT; MS2; CE: 35; 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 35(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$SPLASH: splash10-01ot-9700000000-76f53f352db03d5efb61
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  67.0547 C5H7+ 6.92
  81.0702 C6H9+ 3.85
  93.07 C7H9+ 1.2
  95.0492 C6H7O1+ 0.57
  97.0284 C5H5O2+ -0.04
  105.0698 C8H9+ -0.84
  107.0854 C8H11+ -1.31
  109.0646 C7H9O1+ -1.82
  113.0595 C6H9O2+ -1.84
  143.0849 C11H11+ -4.47
  157.1004 C12H13+ -5.04
  159.116 C12H15+ -5.3
  185.1315 C14H17+ -5.38
  187.1107 C13H15O1+ -5.63
  195.1158 C15H15+ -5.35
  213.1262 C15H17O1+ -5.66
  231.1367 C15H19O2+ -5.49
  343.1887 C21H27O4+ -4.94
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  67.0542 19248100.0 212
  81.0699 4232443.0 45
  93.0699 3721735.5 40
  95.0491 90055464.0 999
  97.0284 15513817.0 171
  105.0699 5932702.5 64
  107.0855 3387761.25 36
  109.0648 3313670.75 35
  113.0597 68288464.0 757
  143.0855 4218813.5 45
  157.1012 3539443.5 38
  159.1168 3853075.0 41
  185.1325 5616040.5 61
  187.1118 4766092.0 51
  195.1168 2941620.75 31
  213.1274 3228371.0 34
  231.138 8791636.0 96
  343.1904 2917053.5 31
//