ACCESSION: MSBNK-AAFC-AC000262
RECORD_TITLE: Verrucarin J; LC-ESI-ITFT; MS2; CE: 50; 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 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$FOCUSED_ION: BASE_PEAK 95.0492
MS$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$SPLASH: splash10-0292-9700000000-e3e1154d70714c537439
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  65.0391 C5H5+ 7.93
  67.0547 C5H7+ 6.92
  71.0496 C4H7O1+ 6.39
  79.0546 C6H7+ 4.6
  81.0702 C6H9+ 3.85
  85.065 C5H9O1+ 2.37
  91.0543 C7H7+ 0.7
  93.07 C7H9+ 1.2
  95.0492 C6H7O1+ 0.57
  95.0856 C7H11+ 0.63
  97.0284 C5H5O2+ -0.04
  105.0698 C8H9+ -0.84
  107.0855 C8H11+ -0.37
  109.0647 C7H9O1+ -0.9
  113.0595 C6H9O2+ -1.84
  119.0852 C9H11+ -2.86
  121.0644 C8H9O1+ -3.29
  123.08 C8H11O1+ -3.66
  131.085 C10H11+ -4.12
  133.1006 C10H13+ -4.45
  143.0849 C11H11+ -4.47
  145.1005 C11H13+ -4.77
  157.1004 C12H13+ -5.04
  159.0797 C11H11O1+ -4.71
  159.116 C12H15+ -5.3
  161.0953 C11H13O1+ -4.98
  185.1315 C14H17+ -5.38
  187.1108 C13H15O1+ -5.1
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  65.0386 3503980.0 64
  67.0542 35634556.0 669
  71.0491 2056636.0 37
  79.0542 2000320.25 36
  81.0699 5902916.0 110
  85.0648 2388399.5 43
  91.0542 2546870.75 46
  93.0699 5292150.0 98
  95.0491 53108404.0 999
  95.0855 2591607.75 47
  97.0284 17876564.0 335
  105.0699 9014392.0 168
  107.0855 3934703.0 73
  109.0648 3590572.5 66
  113.0597 50405812.0 948
  119.0855 3144905.75 58
  121.0648 2013977.0 36
  123.0804 2851493.5 52
  131.0855 3306819.5 61
  133.1012 2389473.0 43
  143.0855 5755173.5 107
  145.1012 2582656.75 47
  157.1012 3736290.0 69
  159.0804 2015909.5 36
  159.1168 3071672.0 56
  161.0961 2260218.75 41
  185.1325 2072369.375 38
  187.1118 1779810.625 32
//