ACCESSION: MSBNK-RIKEN_NPDepo-NGA05083
RECORD_TITLE: Periplocin; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [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$SPLASH: splash10-0002-0700039200-8e9001984efddc63df02
PK$NUM_PEAK: 93
PK$PEAK: m/z int. rel.int.
  100.2 1.92 1
  100.3 3.42 3
  100.4 6.55 6
  100.5 12.05 12
  100.6 19.07 19
  100.7 24.32 24
  100.8 24.14 24
  100.9 18.16 18
  101.0 9.91 9
  101.1 3.63 3
  112.4 2.68 2
  112.5 3.79 3
  112.6 6.61 6
  112.7 11.74 11
  112.8 17.65 17
  112.9 20.77 20
  113.0 18.33 18
  113.1 11.38 11
  113.2 4.17 4
  158.7 1.18 1
  158.8 2.55 2
  158.9 4.81 4
  159.0 6.34 6
  159.1 5.62 5
  159.2 3.17 3
  160.1 1.02 1
  160.2 2.26 2
  160.3 4.37 4
  160.4 7.45 7
  160.5 12.09 12
  160.6 18.77 18
  160.7 26.02 25
  160.8 32.18 32
  160.9 38.12 38
  161.0 44.77 44
  161.1 47.89 47
  161.2 40.95 40
  161.3 24.37 24
  161.4 7.52 7
  161.5 0.44 0
  388.6 2.03 2
  388.7 3.14 3
  388.8 5.05 5
  388.9 7.05 7
  389.0 7.73 7
  389.1 6.28 6
  389.2 3.57 3
  532.5 2.86 2
  532.6 4.3 4
  532.7 8.79 8
  532.8 19.96 19
  532.9 37.08 37
  533.0 51.07 51
  533.1 51.35 51
  533.2 37.77 37
  533.3 21.29 21
  533.4 11.51 11
  533.5 7.09 7
  533.6 4.76 4
  533.7 2.52 2
  694.1 2.11 2
  694.2 4.12 4
  694.3 7.48 7
  694.4 11.49 11
  694.5 14.43 14
  694.6 15.9 15
  694.7 19.14 19
  694.8 29.08 29
  694.9 46.48 46
  695.0 66.85 66
  695.1 85.16 85
  695.2 97.74 97
  695.3 99.79 99
  695.4 87.38 87
  695.5 63.18 63
  695.6 36.15 36
  695.7 16.53 16
  695.8 5.46 5
  695.9 0.2 0
  740.3 1.41 1
  740.4 2.49 2
  740.5 4.5 4
  740.6 6.93 6
  740.7 8.52 8
  740.8 8.79 8
  740.9 9.75 9
  741.0 14.58 14
  741.1 23.39 23
  741.2 30.89 30
  741.3 30.67 30
  741.4 22.0 21
  741.5 10.72 10
  741.6 3.57 3
//