ACCESSION: MSBNK-RIKEN_NPDepo-NGA01932
RECORD_TITLE: Usnone A; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Origin: Plant
COMMENT: SubCategory_DNP: Triterpenoids

CH$NAME: Usnone A
CH$COMPOUND_CLASS: Terpenoids
CH$FORMULA: C₁₈H₁₆O₇
CH$EXACT_MASS: 344.324
CH$SMILES: CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)C(C(C)=O)C(=O)[C@@]12C
CH$IUPAC: InChI=1S/C18H16O7/c1-6-14(22)12(8(3)20)16-13(15(6)23)18(4)10(25-16)5-9(21)11(7(2)19)17(18)24/h5,11,22-23H,1-4H3/t11?,18-/m0/s1
CH$LINK: CAS 6159-66-6
CH$LINK: CHEMSPIDER 405880
CH$LINK: INCHIKEY CUCUKLJLRRAKFN-MCEAHNFKSA-N
CH$LINK: PUBCHEM CID:461310

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+H]+

PK$SPLASH: splash10-0002-0009000000-59798a5932b7c7f5992f
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  326.5 1.64 1
  326.6 3.05 3
  326.7 4.5 4
  326.8 6.14 6
  326.9 8.1 8
  327.0 9.84 9
  327.1 10.37 10
  327.2 9.23 9
  327.3 6.81 6
  327.4 3.93 3
  327.5 1.47 1
  344.2 0.71 0
  344.3 1.82 1
  344.4 3.86 3
  344.5 7.44 7
  344.6 13.96 13
  344.7 25.04 25
  344.8 41.23 41
  344.9 61.01 60
  345.0 80.81 80
  345.1 95.76 95
  345.2 99.99 99
  345.3 88.48 88
  345.4 62.04 61
  345.5 30.4 30
  345.6 6.56 6
  345.7 0.0 0
//