MassBank Record: AC000764

Home Search Record Index

Viridicatumtoxin; LC-ESI-ITFT; MS2; CE: 30; R=17500; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: AC000764
RECORD_TITLE: Viridicatumtoxin; LC-ESI-ITFT; MS2; CE: 30; R=17500; [M-H]-
DATE: 2017.07.07
AUTHORS: Megan J. Kelman, Justin B. Renaud, Mark W. Sumarah, Agriculture and Agri-Food Canada
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE Penicillium amphipolaria

CH$NAME: Viridicatumtoxin
CH$NAME: (1S,7a'S,11a'R)-5',6',7a',10',11a'-Pentahydroxy-3'-methoxy-2,6,6-trimethyl-7',8',12'-trioxo-7',7a',8',11',11a',12'-hexahydro-1'H-spiro[cyclohex-2-ene-1,2'-cyclopenta[de]tetracene]-9'-carboxamide
CH$COMPOUND_CLASS: Natural Product; Fungal metabolite
CH$FORMULA: C30H31NO10
CH$EXACT_MASS: 565.194780000000037034624256193637847900390625
CH$SMILES: CC1=CCCC([C@@]12CC3=C4[C@@H]([C@]5(CC(=O)C(=C([C@]5(C(=O)C4=C(C6=C3C2=C(C=C6O)OC)O)O)O)C(=O)N)O)O)(C)C
CH$IUPAC: InChI=1S/C30H31NO10/c1-11-6-5-7-27(2,3)28(11)9-12-16-18(13(32)8-15(41-4)21(16)28)22(34)20-17(12)23(35)29(39)10-14(33)19(26(31)38)24(36)30(29,40)25(20)37/h6,8,23,32,34-36,39-40H,5,7,9-10H2,1-4H3,(H2,31,38)/t23-,28-,29-,30+/m0/s1
CH$LINK: CAS 39277-41-3
CH$LINK: CHEMSPIDER 29355821
CH$LINK: INCHIKEY FNSQKFOXORBCCC-WBWZXODPSA-N
CH$LINK: PUBCHEM CID:54686377

AC$INSTRUMENT: Q-Exactive Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30(NCE)
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: IONIZATION_VOLTAGE 3.9 kV
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$CHROMATOGRAPHY: NAPS_RTI 1400
AC$CHROMATOGRAPHY: RETENTION_TIME 3.95
AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA
AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA

MS$FOCUSED_ION: BASE_PEAK 485.1597
MS$FOCUSED_ION: PRECURSOR_M/Z 564.188
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: DEPROFILE Proteowizard
MS$DATA_PROCESSING: INTENSITY CUTOFF 0.05 Base Peak
MS$DATA_PROCESSING: RECALIBRATE based on Fragment ion formula determination

PK$SPLASH: splash10-0mil-0000910000-da05ec3ed983573b442c
PK$ANNOTATION: 166.9973 C7H3O5- -7.63
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  114.018 118982.1484375 37
  166.9986 340777.625 109
  184.0224 254126.828125 81
  335.1653 165219.09375 52
  351.1602 180394.84375 57
  377.1394 184625.3125 58
  379.1551 473539.78125 152
  385.1081 212723.5625 67
  403.1187 229186.84375 73
  405.1283 530964.375 171
  405.1734 149621.59375 47
  413.1758 176008.9375 56
  417.1707 882441.8125 285
  419.15 757565.5 244
  429.098 424832.0 136
  433.1606 151226.765625 48
  437.1606 147289.15625 46
  441.1707 2146021.75 694
  443.15 488973.09375 157
  444.1578 191576.390625 61
  456.179 230760.234375 73
  457.1657 411132.875 132
  459.1813 1431648.0 463
  461.1606 2627589.25 850
  467.15 190333.78125 60
  484.1766 459515.4375 147
  485.1606 3085229.5 999
  502.1871 1773043.75 573
  503.1711 230046.9375 73
  529.1504 508837.75 163
  547.1609 142454.796875 45
//