ACCESSION: MSBNK-RIKEN_NPDepo-NGA01931
RECORD_TITLE: Usnone A; LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [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$SPLASH: splash10-0002-0009000000-1549be7ba20c74d9dc19
PK$NUM_PEAK: 56
PK$PEAK: m/z int. rel.int.
  232.8 1.89 1
  232.9 3.61 3
  233.0 5.46 5
  233.1 6.19 6
  233.2 5.42 5
  233.3 3.88 3
  233.4 2.41 2
  302.6 1.39 1
  302.7 4.3 4
  302.8 7.82 7
  302.9 9.22 9
  303.0 7.91 7
  303.1 6.32 6
  303.2 6.28 6
  303.3 6.47 6
  303.4 4.96 4
  303.5 2.24 2
  326.4 0.98 0
  326.5 2.88 2
  326.6 6.89 6
  326.7 14.37 14
  326.8 25.4 25
  326.9 37.0 36
  327.0 44.82 44
  327.1 46.53 46
  327.2 42.46 42
  327.3 33.55 33
  327.4 21.2 21
  327.5 8.8 8
  327.6 1.03 1
  329.5 0.94 0
  329.6 2.05 2
  329.7 3.68 3
  329.8 5.72 5
  329.9 7.84 7
  330.0 9.35 9
  330.1 9.67 9
  330.2 8.56 8
  330.3 6.22 6
  330.4 3.35 3
  344.2 1.0 0
  344.3 2.52 2
  344.4 5.9 5
  344.5 11.09 11
  344.6 18.13 18
  344.7 28.73 28
  344.8 44.5 44
  344.9 62.89 62
  345.0 78.82 78
  345.1 90.85 90
  345.2 99.64 99
  345.3 99.97 99
  345.4 82.91 82
  345.5 49.85 49
  345.6 16.43 16
  345.7 0.25 0
//