ACCESSION: MSBNK-BS-BS003822
RECORD_TITLE: Asiatic acid; LC-ESI-QTOF; MS
DATE: 2017.12.01 (Created 2014.01.08)
AUTHORS: Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
LICENSE: CC BY-NC-SA

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
//