ACCESSION: MSBNK-RIKEN_NPDepo-NGA01357
RECORD_TITLE: Diversolide 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: 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$SPLASH: splash10-0006-5093100000-97071e02542b98ee71f0
PK$NUM_PEAK: 63
PK$PEAK: m/z int. rel.int.
  82.2 1.33 1
  82.3 2.75 2
  82.4 4.82 4
  82.5 7.59 7
  82.6 12.42 12
  82.7 21.42 21
  82.8 34.29 34
  82.9 46.72 46
  83.0 54.05 53
  83.1 55.52 55
  83.2 52.53 52
  83.3 44.56 44
  83.4 30.71 30
  83.5 14.41 14
  83.6 2.29 2
  242.2 0.86 0
  242.3 2.81 2
  242.4 7.36 7
  242.5 14.53 14
  242.6 23.64 23
  242.7 34.98 34
  242.8 50.42 50
  242.9 70.21 70
  243.0 89.51 89
  243.1 100.0 99
  243.2 95.72 95
  243.3 76.76 76
  243.4 48.98 48
  243.5 21.69 21
  243.6 3.63 3
  342.6 2.45 2
  342.7 4.83 4
  342.8 10.36 10
  342.9 18.23 18
  343.0 25.76 25
  343.1 30.12 30
  343.2 29.6 29
  343.3 24.08 24
  343.4 15.35 15
  343.5 6.65 6
  343.6 1.16 1
  360.6 2.13 2
  360.7 3.68 3
  360.8 6.1 6
  360.9 9.23 9
  361.0 12.75 12
  361.1 16.21 16
  361.2 18.65 18
  361.3 18.38 18
  361.4 14.34 14
  361.5 7.86 7
  361.6 2.11 2
  442.6 1.56 1
  442.7 3.13 3
  442.8 5.09 5
  442.9 7.18 7
  443.0 9.6 9
  443.1 12.64 12
  443.2 15.53 15
  443.3 16.38 16
  443.4 13.72 13
  443.5 8.32 8
  443.6 2.89 2
//