ACCESSION: MSBNK-RIKEN_NPDepo-NGA05086
RECORD_TITLE: Periplocin; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [M+HCOO]-
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Origin: Plant
COMMENT: SubCategory_DNP: Triterpenoids

CH$NAME: Periplocin
CH$COMPOUND_CLASS: Terpenoids
CH$FORMULA: C₃₆H₅₆O₁₃
CH$EXACT_MASS: 696.8399
CH$SMILES: CO[C@H]1C[C@H](OC2CC[C@]3(C)C4CC[C@]5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)O[C@H](C)C1OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
CH$IUPAC: InChI=1S/C36H56O13/c1-18-31(49-32-30(41)29(40)28(39)25(16-37)48-32)24(44-4)14-27(46-18)47-20-5-9-33(2)22-6-10-34(3)21(19-13-26(38)45-17-19)8-12-36(34,43)23(22)7-11-35(33,42)15-20/h13,18,20-25,27-32,37,39-43H,5-12,14-17H2,1-4H3/t18-,20?,21?,22?,23?,24+,25-,27+,28-,29+,30-,31?,32?,33-,34-,35?,36?/m1/s1
CH$LINK: CAS 13137-64-9
CH$LINK: CHEMSPIDER 23975 16739442
CH$LINK: INCHIKEY KWBPKUMWVXUSCA-YCUSOVAHSA-N

AC$INSTRUMENT: Agilent 6410 Triple Quadrupole LC/MS system
AC$INSTRUMENT_TYPE: LC-ESI-QQQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE

MS$FOCUSED_ION: PRECURSOR_TYPE [M+HCOO]-

PK$SPLASH: splash10-0006-0000000900-9956ad67018c781410f8
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  694.6 1.14 1
  694.7 2.43 2
  694.8 4.47 4
  694.9 6.6 6
  695.0 7.96 7
  695.1 8.46 8
  695.2 8.81 8
  695.3 9.25 9
  695.4 8.9 8
  695.5 6.91 6
  695.6 3.82 3
  695.7 1.2 1
  740.1 0.84 0
  740.2 1.97 1
  740.3 3.93 3
  740.4 6.8 6
  740.5 11.12 11
  740.6 18.34 18
  740.7 29.97 29
  740.8 45.56 45
  740.9 62.58 62
  741.0 78.2 78
  741.1 90.44 90
  741.2 97.88 97
  741.3 100.0 99
  741.4 97.09 96
  741.5 88.09 88
  741.6 70.36 70
  741.7 44.76 44
  741.8 18.96 18
  741.9 2.51 2
//