ACCESSION: MSBNK-AAFC-AC000259
RECORD_TITLE: Verrucarin J; LC-ESI-ITFT; MS2; CE: 20; 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 20(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$FOCUSED_ION: BASE_PEAK 113.0594
MS$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$SPLASH: splash10-01ow-7967000000-f2cf4cd97d9b267954b6
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  67.0547 C5H7+ 6.92
  95.0492 C6H7O1+ 0.57
  97.0284 C5H5O2+ -0.04
  105.0697 C8H9+ -1.79
  113.0594 C6H9O2+ -2.72
  125.0228 C6H5O3+ -4.11
  185.1315 C14H17+ -5.38
  187.1107 C13H15O1+ -5.63
  201.1263 C14H17O1+ -5.5
  203.142 C14H19O1+ -5.21
  213.1263 C15H17O1+ -5.19
  231.1367 C15H19O2+ -5.49
  249.1472 C15H21O3+ -5.34
  343.1885 C21H27O4+ -5.52
  373.1626 C21H25O6+ -5.26
  485.2144 C27H33O8+ -5.34
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  67.0542 2924067.0 59
  95.0491 44006880.0 912
  97.0284 3294629.0 67
  105.0699 1716740.0 34
  113.0597 48184252.0 999
  125.0233 2459902.0 50
  185.1325 3356144.0 68
  187.1118 3529726.5 72
  201.1274 1844818.75 37
  203.1431 2317650.5 47
  213.1274 3702559.0 75
  231.138 24403106.0 505
  249.1485 8394693.0 173
  343.1904 44165448.0 915
  373.1646 3016648.75 61
  485.217 4925846.0 101
//