MassBank Record: BS003161



 Pygenic acid C; LC-ESI-QTOF; MS 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: BS003161
RECORD_TITLE: Pygenic acid C; LC-ESI-QTOF; MS
DATE: 2017.12.01 (2013.09.05)
AUTHORS: , Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
LICENSE: CC BY-NC-SA 4.0 International

CH$NAME: Pygenic acid C CH$COMPOUND_CLASS: Natural Product; N/A CH$FORMULA: C30H48O6 CH$EXACT_MASS: 504.3451 CH$SMILES: [C@@H]1([C@H]([C@]([C@]2([C@]([C@@H]1O)([C@@]3([C@@](CC2)([C@]4(C(=CC3)[C@]5([C@@](CC4)(CC[C@H]([C@@H]5C)C)C(=O)O)[H])C)C)[H])C)[H])(C)CO)O)O CH$IUPAC: InChI=1S/C30H48O6/c1-16-9-12-30(25(35)36)14-13-27(4)18(21(30)17(16)2)7-8-20-28(27,5)11-10-19-26(3,15-31)23(33)22(32)24(34)29(19,20)6/h7,16-17,19-24,31-34H,8-15H2,1-6H3,(H,35,36)/t16-,17+,19+,20+,21+,22+,23-,24-,26-,27-,28-,29+,30+/m1/s1 CH$LINK: INCHIKEY NFPZOORPDJBGME-LCRJMXSQSA-N CH$LINK: CAS 254098-65-2 CH$LINK: PUBCHEM CID:69049736
AC$INSTRUMENT: Bruker impact HD AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.024 AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8803-3005.49 AC$CHROMATOGRAPHY: COLUMN_NAME Waters Acquity BEH C18 1.7um x 2.1 x 150 mm AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 20/80 at 35 min; 5/95 at 35 min, 5/95 at 38 min; 95/5 at 38.1 min, 95/5 at 45 min AC$CHROMATOGRAPHY: FLOW_RATE FLOW_RATE 560 uL / min AC$CHROMATOGRAPHY: SOLVENT A water with 0.05% formic acid AC$CHROMATOGRAPHY: SOLVENT B acetonitrile with 0.05 % formic acid AC$CHROMATOGRAPHY: RETENTION_TIME 1049.4 sec
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-0udi-0000090000-8bf3694114172ebfb2de PK$NUM_PEAK: 20 PK$PEAK: m/z int. rel.int. 112.986 24 24 146.961 11 11 174.956 24 24 242.943 10 10 248.964 12 12 503.339 999 999 504.342 290 290 505.344 46 46 549.344 46 46 550.349 15 15 571.326 130 130 572.330 37 37 639.314 38 38 640.317 13 13 707.300 27 27 708.305 13 13 775.288 15 15 843.275 10 10 1007.687 16 16 1008.686 14 14 //

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