ACCESSION: MSBNK-RIKEN_NPDepo-NGA05084
RECORD_TITLE: Periplocin; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [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$SPLASH: splash10-0006-0000005900-e97b1104af093519570c
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
  160.5 1.46 1
  160.6 2.61 2
  160.7 4.54 4
  160.8 6.54 6
  160.9 7.42 7
  161.0 6.67 6
  161.1 4.94 4
  161.2 3.12 3
  161.3 1.66 1
  532.4 1.0 0
  532.5 1.86 1
  532.6 3.15 3
  532.7 4.63 4
  532.8 5.81 5
  532.9 6.23 6
  533.0 5.66 5
  533.1 4.25 4
  533.2 2.57 2
  694.2 0.95 0
  694.3 1.68 1
  694.4 3.04 3
  694.5 5.35 5
  694.6 9.2 9
  694.7 15.04 15
  694.8 22.73 22
  694.9 31.66 31
  695.0 40.9 40
  695.1 49.01 48
  695.2 54.72 54
  695.3 57.77 57
  695.4 57.4 57
  695.5 50.83 50
  695.6 36.41 36
  695.7 18.17 18
  695.8 4.23 4
  695.9 0.06 0
  740.2 1.16 1
  740.3 2.06 2
  740.4 4.8 4
  740.5 11.42 11
  740.6 22.42 22
  740.7 34.79 34
  740.8 44.1 44
  740.9 49.44 49
  741.0 54.59 54
  741.1 63.24 63
  741.2 75.61 75
  741.3 89.57 89
  741.4 99.99 99
  741.5 97.26 97
  741.6 74.59 74
  741.7 39.25 39
  741.8 9.21 9
  741.9 0.0 0
//