ACCESSION: MSBNK-BS-BS003836
RECORD_TITLE: Madecassic 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$NAME: Madecassic acid
CH$COMPOUND_CLASS: Natural Product; N/A
CH$FORMULA: C₃₀H₄₈O₆
CH$EXACT_MASS: 504.3451
CH$SMILES: C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(C[C@H]([C@@H]5[C@@]4(C[C@H]([C@@H]([C@@]5(C)CO)O)O)C)O)C)[C@@H]2[C@H]1C)C)C(=O)O
CH$IUPAC: InChI=1S/C30H48O6/c1-16-9-10-30(25(35)36)12-11-28(5)18(22(30)17(16)2)7-8-21-26(3)13-20(33)24(34)27(4,15-31)23(26)19(32)14-29(21,28)6/h7,16-17,19-24,31-34H,8-15H2,1-6H3,(H,35,36)/t16-,17+,19-,20-,21-,22+,23-,24+,26-,27+,28-,29-,30+/m1/s1
CH$LINK: CAS 125265-67-0
CH$LINK: INCHIKEY PRAUVHZJPXOEIF-AOLYGAPISA-N
CH$LINK: PUBCHEM CID:73412

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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8828-1505.28
AC$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 947.4 sec

MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-0f6t-1000090000-baa69e6abeaf16c507d2
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  116.9300 13 13
  503.3446 569 569
  504.3482 148 148
  505.3505 26 26
  539.3207 12 12
  549.3512 999 999
  550.3543 279 279
  551.3558 43 43
  571.3336 80 80
  572.3348 22 22
  599.3328 28 28
  639.3224 23 23
  666.0275 13 13
  1007.7017 155 155
  1008.7029 88 88
  1009.7079 24 24
  1029.6810 14 14
  1030.6849 11 11
//