MassBank Record: AC000267



 Verrucarin J; LC-ESI-ITFT; MS2; CE=50; R=17500; [M+Na]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AC000267
RECORD_TITLE: Verrucarin J; LC-ESI-ITFT; MS2; CE=50; R=17500; [M+Na]+
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, Justin B., and Mark W. Sumarah. Analytical and bioanalytical chemistry 408.12 (2016): 3083-3091.
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: IONIZATION ESI AC$MASS_SPECTROMETRY: IONIZATION_VOLTAGE 3.9 kV AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 AC$MASS_SPECTROMETRY: RESOLUTION 17500 AC$CHROMATOGRAPHY: COLUMN_NAME Agilent RRHD Eclipse 50 x 2 mm, 1.8 uM AC$CHROMATOGRAPHY: FLOW GRADIENT 00:0 at 0 min, 100:0 at 0.5 min, 0:100 at 3.5 min, 0:100 at 5.5 min, 100:0 at 7 min AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL min-1 AC$CHROMATOGRAPHY: RETENTION_TIME 3.97 AC$CHROMATOGRAPHY: NAPS_RTI 1269 AC$CHROMATOGRAPHY: Solvent A H2O 0.1% FA AC$CHROMATOGRAPHY: Solvent B ACN 0.1% FA
MS$FOCUSED_ION: BASE_PEAK 135.0412 MS$FOCUSED_ION: PRECURSOR_M/Z 507.1984 MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+ MS$DATA_PROCESSING: RECALIBRATE based on Fragment ion formula determination MS$DATA_PROCESSING: DEPROFILE Proteowizard
PK$SPLASH: splash10-000i-1900000000-f962368402aae48bb027 PK$ANNOTATION: m/z tentative_formula mass error(ppm) 67.0549 C5H7+ 9.9 79.0547 C6H7+ 5.87 93.07 C7H9+ 1.2 95.0493 C6H7O1+ 1.62 105.0701 C8H9+ 2.02 119.0854 C9H11+ -1.18 135.0412 C6H8O2Na1+ -3.35 165.0153 C6H6O4Na1+ -3.15 231.1372 C15H19O2+ -3.32 277.0676 C12H14O6Na1+ -2.34 PK$NUM_PEAK: 10 PK$PEAK: m/z int. rel.int. 67.0542 111945.53125 52 79.0542 75245.2734375 34 93.0699 77590.28125 36 95.0491 155226.71875 73 105.0699 130714.0546875 61 119.0855 72546.1796875 33 135.0417 2096194.375 999 165.0158 155028.984375 72 231.138 74336.515625 34 277.0682 171418.8125 80 //