MassBank Record: BS003173



 Ursolic acid; LC-ESI-QTOF; MS2; CE:40 eV; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: BS003173
RECORD_TITLE: Ursolic acid; LC-ESI-QTOF; MS2; CE:40 eV; [M-H]-
DATE: 2017.12.01 (2014.07.26)
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$NAME: Ursolic acid CH$COMPOUND_CLASS: Natural Product; N/A CH$FORMULA: C30H48O3 CH$EXACT_MASS: 456.3603 CH$SMILES: C([C@]1([H])C(C([C@@]2(C(C([C@@]3(C(=C(C([C@@]4([H])[C@]3(C(C([C@]5([H])[C@@]4(C(C([C@@]([H])(C5(C([H])([H])[H])C([H])([H])[H])O[H])([H])[H])([H])[H])C([H])([H])[H])([H])[H])([H])[H])C([H])([H])[H])([H])[H])[H])[C@]2([H])[C@@]1([H])C([H])([H])[H])C([H])([H])[H])([H])[H])([H])[H])C(=O)O[H])([H])[H])([H])[H])([H])([H])[H] CH$IUPAC: InChI=1S/C30H48O3/c1-18-10-15-30(25(32)33)17-16-28(6)20(24(30)19(18)2)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h8,18-19,21-24,31H,9-17H2,1-7H3,(H,32,33)/t18-,19+,21+,22-,23+,24+,27+,28-,29-,30+/m1/s1 CH$LINK: INCHIKEY WCGUUGGRBIKTOS-GPOJBZKASA-N CH$LINK: CAS 77-52-1 CH$LINK: COMPTOX DTXSID70883221
AC$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 40 eV AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 5 AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.017 AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8474-1505.16 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 1693.8 sec
MS$FOCUSED_ION: PRECURSOR_M/Z 455.3522 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-0a4i-0000900000-433a030e07383bf9ecbf PK$NUM_PEAK: 4 PK$PEAK: m/z int. rel.int. 453.3351 16 16 455.3522 999 999 456.3552 274 274 457.3541 19 19 //

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