MassBank Record: MSBNK-BS-BS003168
ACCESSION: MSBNK-BS-BS003168
RECORD_TITLE: Ursolic acid; LC-ESI-QTOF; MS
DATE: 2017.12.01 (Created 2013.09.05)
AUTHORS: Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
LICENSE: CC BY-NC-SA
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$LINK: CAS
77-52-1
CH$LINK: COMPTOX
DTXSID70883221
CH$LINK: INCHIKEY
WCGUUGGRBIKTOS-GPOJBZKASA-N
CH$LINK: PUBCHEM
CID:64945
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 0.028
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8805-3005.5
AC$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$CHROMATOGRAPHY: RETENTION_TIME 1693.8 sec
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-0a4i-0000930000-25139768b4507e334b4a
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
248.973 21 21
293.179 11 11
455.354 999 999
456.357 295 295
457.360 49 49
513.313 11 11
523.341 262 262
524.344 80 80
525.347 14 14
551.341 14 14
585.311 17 17
591.328 77 77
592.332 25 25
653.298 14 14
659.316 31 31
660.318 11 11
727.302 12 12
911.713 35 35
912.717 25 25
933.695 15 15
//