MassBank Record: BS003801



 Medicagenic acid; LC-ESI-QTOF; MS2; CE:50 eV; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: BS003801
RECORD_TITLE: Medicagenic acid; LC-ESI-QTOF; MS2; CE:50 eV; [M-H]-
DATE: 2017.12.01 (2014.01.05)
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$NAME: Medicagenic acid CH$COMPOUND_CLASS: Natural Product; N/A CH$FORMULA: C30H46O6 CH$EXACT_MASS: 502.3294 CH$SMILES: C([C@@]12C(C([C@]3([H])[C@@]([C@@]1([H])C(C(=C4[C@]2(C(C([C@@]5([C@@]4([H])C(C(C(C5([H])[H])([H])[H])(C([H])([H])[H])C([H])([H])[H])([H])[H])C(=O)O[H])([H])[H])([H])[H])C([H])([H])[H])[H])([H])[H])(C([C@@]([H])([C@@]([H])([C@@]3(C([H])([H])[H])C(=O)O[H])O[H])O[H])([H])[H])C([H])([H])[H])([H])[H])([H])[H])([H])([H])[H] CH$IUPAC: InChI=1S/C30H46O6/c1-25(2)11-13-30(24(35)36)14-12-27(4)17(18(30)15-25)7-8-20-26(3)16-19(31)22(32)29(6,23(33)34)21(26)9-10-28(20,27)5/h7,18-22,31-32H,8-16H2,1-6H3,(H,33,34)(H,35,36)/t18-,19-,20+,21+,22-,26+,27+,28+,29-,30-/m0/s1 CH$LINK: INCHIKEY IDGXIXSKISLYAC-WNTKNEGGSA-N CH$LINK: CAS 599-07-5
AC$INSTRUMENT: Bruker impact HD AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 5 AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.016 AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8788-1505.21 AC$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$CHROMATOGRAPHY: RETENTION_TIME 1147.8 sec
MS$FOCUSED_ION: PRECURSOR_M/Z 501.3203 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-003i-0000900000-cc5f52793ca71b2c05e0 PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 409.2724 510 510 421.3066 279 279 425.3047 607 607 426.3065 361 361 437.3034 811 811 438.3048 312 312 439.3190 806 806 440.3220 268 268 455.3148 302 302 483.3096 999 999 484.3127 266 266 501.3203 505 505 //

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