MassBank Record: BS003822



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

ACCESSION: BS003822
RECORD_TITLE: Asiatic acid; LC-ESI-QTOF; MS
DATE: 2017.12.01 (2014.01.08)
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$NAME: Asiatic acid CH$COMPOUND_CLASS: Natural Product; N/A CH$FORMULA: C30H48O5 CH$EXACT_MASS: 488.350175 CH$SMILES: C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@H]([C@@H]([C@@]5(C)CO)O)O)C)C)[C@@H]2[C@H]1C)C)C(=O)O CH$IUPAC: InChI=1S/C30H48O5/c1-17-9-12-30(25(34)35)14-13-28(5)19(23(30)18(17)2)7-8-22-26(3)15-20(32)24(33)27(4,16-31)21(26)10-11-29(22,28)6/h7,17-18,20-24,31-33H,8-16H2,1-6H3,(H,34,35)/t17-,18+,20-,21-,22-,23+,24+,26+,27+,28-,29-,30+/m1/s1 CH$LINK: CAS 464-92-6 CH$LINK: CHEMSPIDER 106361 CH$LINK: INCHIKEY JXSVIVRDWWRQRT-UYDOISQJSA-N CH$LINK: PUBCHEM CID:119034
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 0.013 AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8834-1505.26 AC$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$CHROMATOGRAPHY: RETENTION_TIME 1068.6 sec
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-001r-0000790001-4c2c6ba98709440820ca PK$NUM_PEAK: 21 PK$PEAK: m/z int. rel.int. 112.9855 31 31 116.9286 18 18 248.9611 22 22 487.3441 977 977 488.3469 235 235 489.3499 39 39 533.3504 999 999 534.3533 265 265 535.3556 46 46 555.3322 139 139 556.3355 44 44 583.3319 40 40 584.3358 19 19 623.3207 49 49 666.0219 46 46 691.3088 23 23 975.7007 137 137 976.7073 76 76 977.7071 30 30 997.6814 28 28 998.6833 19 19 //

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