ACCESSION: MSBNK-RIKEN_NPDepo-NGA01525
RECORD_TITLE: Lagohirsin; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [M+Na]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Origin: Plant
COMMENT: SubCategory_DNP: Diterpenoids, Lagochilin diterpenoids

CH$NAME: Lagohirsin
CH$COMPOUND_CLASS: Terpenoids
CH$FORMULA: C₂₀H₃₂O₅
CH$EXACT_MASS: 352.475
CH$SMILES: C[C@@H]1CCC2[C@](C)(CC[C@H](O)[C@@]2(C)CO)[C@@]12CCC1(COC(=O)C1)O2
CH$IUPAC: InChI=1S/C20H32O5/c1-13-4-5-14-17(2,11-21)15(22)6-7-18(14,3)20(13)9-8-19(25-20)10-16(23)24-12-19/h13-15,21-22H,4-12H2,1-3H3/t13-,14?,15+,17+,18+,19?,20-/m1/s1
CH$LINK: INCHIKEY XCEIXRWKIFQZDC-GNQMFGHGSA-N
CH$LINK: PUBCHEM CID:16394485

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 POSITIVE

MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+

PK$SPLASH: splash10-00di-0009000000-25fac81521b4953e2b07
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  316.6 1.43 1
  316.7 3.34 3
  316.8 5.95 5
  316.9 9.29 9
  317.0 13.2 13
  317.1 17.25 17
  317.2 20.87 20
  317.3 22.91 22
  317.4 21.34 21
  317.5 15.23 15
  317.6 7.0 6
  317.7 0.88 0
  334.4 1.25 1
  334.5 2.95 2
  334.6 4.96 4
  334.7 7.23 7
  334.8 10.7 10
  334.9 16.6 16
  335.0 24.85 24
  335.1 33.51 33
  335.2 40.17 40
  335.3 42.82 42
  335.4 39.28 39
  335.5 28.69 28
  335.6 14.4 14
  335.7 2.99 2
  369.4 0.62 0
  369.5 1.86 1
  369.6 4.62 4
  369.7 9.17 9
  369.8 17.26 17
  369.9 31.61 31
  370.0 52.59 52
  370.1 75.3 75
  370.2 92.39 92
  370.3 99.99 99
  370.4 97.65 97
  370.5 83.68 83
  370.6 57.28 57
  370.7 26.0 25
  370.8 3.36 3
//