MassBank Record: AC000261



 Verrucarin J; LC-ESI-ITFT; MS2; CE=35; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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, 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 35 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$FOCUSED_ION: BASE_PEAK 95.0492 MS$FOCUSED_ION: PRECURSOR_M/Z 485.2164 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE based on Fragment ion formula determination MS$DATA_PROCESSING: DEPROFILE Proteowizard
PK$SPLASH: splash10-01ot-9700000000-18290edfed76b844cfba 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 //