ACCESSION: MSBNK-RIKEN_NPDepo-NGA01359
RECORD_TITLE: Diversolide 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: Sesquiterpenoids

CH$NAME: Diversolide A.
CH$COMPOUND_CLASS: Terpenoids
CH$FORMULA: C₂₅H₃₀O₇
CH$EXACT_MASS: 442.5136
CH$SMILES: C/C=C(\C)C(=O)O[C@H]1CC(C)=C2C(=O)C=C(C)[C@@H]2[C@H]2OC(=O)[C@](C)(OC(=O)/C(C)=C/C)[C@H]12
CH$IUPAC: InChI=1S/C25H30O7/c1-8-12(3)22(27)30-17-11-15(6)18-16(26)10-14(5)19(18)21-20(17)25(7,24(29)31-21)32-23(28)13(4)9-2/h8-10,17,19-21H,11H2,1-7H3/b12-8+,13-9+/t17-,19-,20+,21+,25+/m0/s1
CH$LINK: CAS 33439-66-6
CH$LINK: CHEMSPIDER 28285789
CH$LINK: INCHIKEY SRYAYZOSNMNVNQ-PIZJEGCLSA-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 POSITIVE

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-000x-6090000000-70f85b3deb5ab186f9ee
PK$NUM_PEAK: 60
PK$PEAK: m/z int. rel.int.
  54.7 3.17 3
  54.8 4.56 4
  54.9 6.04 6
  55.0 7.1 7
  55.1 7.22 7
  55.2 6.21 6
  55.3 4.34 4
  55.4 2.23 2
  82.1 0.55 0
  82.2 1.84 1
  82.3 4.49 4
  82.4 8.39 8
  82.5 13.59 13
  82.6 20.96 20
  82.7 31.42 31
  82.8 44.41 44
  82.9 57.52 57
  83.0 67.48 67
  83.1 71.17 71
  83.2 65.99 65
  83.3 51.26 51
  83.4 30.58 30
  83.5 11.38 11
  83.6 0.58 0
  196.8 3.06 3
  196.9 4.41 4
  197.0 5.69 5
  197.1 6.35 6
  197.2 6.12 6
  197.3 4.97 4
  197.4 3.16 3
  224.7 0.73 0
  224.8 2.16 2
  224.9 4.32 4
  225.0 5.9 5
  225.1 5.75 5
  225.2 4.1 4
  225.3 2.15 2
  242.2 1.01 1
  242.3 2.69 2
  242.4 6.5 6
  242.5 12.18 12
  242.6 19.12 19
  242.7 29.3 29
  242.8 46.38 46
  242.9 69.34 69
  243.0 90.05 89
  243.1 100.0 99
  243.2 96.23 96
  243.3 79.43 79
  243.4 52.55 52
  243.5 23.56 23
  243.6 3.29 3
  260.7 1.83 1
  260.8 3.42 3
  260.9 5.0 4
  261.0 5.65 5
  261.1 5.16 5
  261.2 4.11 4
  261.3 3.04 3
//