ACCESSION: MSBNK-BS-BS003839
RECORD_TITLE: Madecassic acid; LC-ESI-QTOF; MS2; CE:10 eV; [M-H]-
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$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 5
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.011
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8846-1505.28
AC$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$FOCUSED_ION: PRECURSOR_M/Z 549.3506
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-0udi-0000090000-66a0811e9cdaae8662d1
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  503.2796 3 3
  503.3447 999 999
  504.3479 258 258
  505.3501 25 25
  549.3506 227 227
  550.3535 49 49
  551.3574 7 7
//