MassBank Record: AC000896



 Andrastin C; LC-ESI-ITFT; MS2; CE: 55; R=17500; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AC000896
RECORD_TITLE: Andrastin C; LC-ESI-ITFT; MS2; CE: 55; R=17500; [M-H]-
DATE: 2017.07.07
AUTHORS: , Justin B. Renaud, Mark W. Sumarah, Agriculture and Agri-Food Canada
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE isolated standard

CH$NAME: Andrastin C CH$NAME: (3S,5S,8S,9S,10R,13R,14R)-3-acetyloxy-17-hydroxy-4,4,8,10,12,13,16-heptamethyl-15-oxo-2,3,5,6,7,9-hexahydro-1H-cyclopenta[a]phenanthrene-14-carboxylic acid CH$COMPOUND_CLASS: Natural Product; Fungal metabolite CH$FORMULA: C27H38O6 CH$EXACT_MASS: 458.26685 CH$SMILES: CC1=C[C@H]2[C@@]3(CC[C@@H](C([C@H]3CC[C@@]2([C@]4([C@@]1(C(=C(C4=O)C)O)C)C(=O)O)C)(C)C)OC(=O)C)C CH$IUPAC: InChI=1S/C27H38O6/c1-14-13-18-24(6)11-10-19(33-16(3)28)23(4,5)17(24)9-12-25(18,7)27(22(31)32)21(30)15(2)20(29)26(14,27)8/h13,17-19,29H,9-12H2,1-8H3,(H,31,32)/t17-,18+,19+,24-,25+,26+,27-/m1/s1 CH$LINK: INCHIKEY LBBHTACWNVOYKN-SNQWNFAUSA-N CH$LINK: PUBCHEM CID:44282265 CH$LINK: CHEMSPIDER 8157850
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$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: IONIZATION_VOLTAGE 3.9 kV AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 55(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$CHROMATOGRAPHY: RETENTION_TIME 4.32 AC$CHROMATOGRAPHY: NAPS_RTI 1577 AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA
MS$FOCUSED_ION: BASE_PEAK 397.2369 MS$FOCUSED_ION: PRECURSOR_M/Z 457.2601 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$SPLASH: splash10-0002-2009000000-163ddd55c4c3e41b3c60 PK$ANNOTATION: m/z tentative_formula mass_error(ppm) 242.076 C18H10O1- 9.44 323.1989 C22H27O2- -8.56 365.2119 C24H29O3- -0.9 397.2369 C25H33O4- -3.89 PK$NUM_PEAK: 13 PK$PEAK: m/z int. rel.int. 51.3524 2075.928466796875 43 56.5546 2081.28369140625 43 59.52 1909.478515625 39 59.6117 2117.20654296875 44 62.8747 2099.449462890625 44 63.6682 2100.441162109375 44 95.6134 2316.996826171875 48 103.6868 2591.295654296875 54 117.8878 2277.895263671875 47 242.0737 3133.81640625 66 323.2017 6215.53759765625 132 365.2122 4234.65283203125 89 397.2384 46609.1484375 999 //

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