ACCESSION: MSBNK-RIKEN_NPDepo-NGA01930
RECORD_TITLE: Usnone A; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [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$SPLASH: splash10-004j-0019000000-15ba7d8aac7c2745c3e4
PK$NUM_PEAK: 88
PK$PEAK: m/z int. rel.int.
  232.4 2.44 2
  232.5 4.07 4
  232.6 5.14 5
  232.7 5.97 5
  232.8 8.14 8
  232.9 12.61 12
  233.0 18.54 18
  233.1 24.02 23
  233.2 26.96 26
  233.3 25.28 25
  233.4 18.48 18
  233.5 9.3 9
  233.6 2.6 2
  260.6 3.3 3
  260.7 6.35 6
  260.8 10.91 10
  260.9 13.55 13
  261.0 12.71 12
  261.1 10.88 10
  261.2 10.66 10
  261.3 10.79 10
  261.4 8.5 8
  261.5 4.17 4
  302.2 1.85 1
  302.3 3.45 3
  302.4 4.85 4
  302.5 6.13 6
  302.6 8.24 8
  302.7 11.73 11
  302.8 16.45 16
  302.9 22.82 22
  303.0 29.42 29
  303.1 31.81 31
  303.2 26.6 26
  303.3 16.32 16
  303.4 6.99 6
  303.5 2.0 1
  316.5 1.17 1
  316.6 2.85 2
  316.7 5.05 5
  316.8 6.87 6
  316.9 7.21 7
  317.0 5.6 5
  317.1 2.91 2
  326.1 0.28 0
  326.2 1.84 1
  326.3 6.99 6
  326.4 14.81 14
  326.5 20.66 20
  326.6 23.02 22
  326.7 27.48 27
  326.8 41.69 41
  326.9 65.27 65
  327.0 88.06 87
  327.1 99.89 99
  327.2 98.48 98
  327.3 86.02 85
  327.4 63.81 63
  327.5 35.54 35
  327.6 11.77 11
  327.7 0.0 0
  329.5 1.56 1
  329.6 1.98 1
  329.7 5.53 5
  329.8 12.99 12
  329.9 23.51 23
  330.0 32.74 32
  330.1 35.63 35
  330.2 30.85 30
  330.3 21.56 21
  330.4 11.89 11
  330.5 4.43 4
  344.2 0.79 0
  344.3 1.92 1
  344.4 5.27 5
  344.5 9.48 9
  344.6 12.93 12
  344.7 17.01 16
  344.8 25.51 25
  344.9 39.56 39
  345.0 55.95 55
  345.1 70.26 70
  345.2 78.04 77
  345.3 73.7 73
  345.4 54.78 54
  345.5 28.16 28
  345.6 6.58 6
  345.7 0.01 0
//