ACCESSION: MSBNK-RIKEN_NPDepo-NGA01360
RECORD_TITLE: Diversolide A.; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [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$SPLASH: splash10-001l-8490000000-e1dc8f5cfa85c9ca6189
PK$NUM_PEAK: 110
PK$PEAK: m/z int. rel.int.
  54.5 2.72 2
  54.6 4.46 4
  54.7 8.7 8
  54.8 15.51 15
  54.9 22.66 22
  55.0 26.82 26
  55.1 26.43 26
  55.2 22.58 22
  55.3 17.03 17
  55.4 10.73 10
  55.5 4.78 4
  55.6 0.78 0
  82.2 1.64 1
  82.3 3.54 3
  82.4 7.86 7
  82.5 15.61 15
  82.6 28.28 28
  82.7 46.77 46
  82.8 68.4 68
  82.9 87.0 86
  83.0 97.42 97
  83.1 98.03 97
  83.2 88.0 87
  83.3 66.56 66
  83.4 37.86 37
  83.5 12.28 12
  83.6 0.27 0
  168.6 2.87 2
  168.7 3.97 3
  168.8 5.31 5
  168.9 6.73 6
  169.0 7.85 7
  169.1 8.45 8
  169.2 8.35 8
  169.3 7.07 7
  169.4 4.51 4
  169.5 1.75 1
  172.6 1.44 1
  172.7 3.09 3
  172.8 4.78 4
  172.9 6.16 6
  173.0 7.53 7
  173.1 8.7 8
  173.2 8.55 8
  173.3 6.38 6
  173.4 3.24 3
  186.4 2.09 2
  186.5 3.23 3
  186.6 4.66 4
  186.7 6.75 6
  186.8 9.78 9
  186.9 12.99 12
  187.0 15.21 15
  187.1 16.15 16
  187.2 15.82 15
  187.3 13.46 13
  187.4 8.76 8
  187.5 3.56 3
  196.3 1.54 1
  196.4 3.14 3
  196.5 5.03 5
  196.6 7.23 7
  196.7 10.69 10
  196.8 15.76 15
  196.9 20.23 20
  197.0 21.43 21
  197.1 20.26 20
  197.2 20.01 19
  197.3 20.66 20
  197.4 18.36 18
  197.5 11.57 11
  197.6 4.17 4
  214.6 3.98 3
  214.7 5.03 5
  214.8 7.26 7
  214.9 10.41 10
  215.0 13.18 13
  215.1 14.48 14
  215.2 14.35 14
  215.3 12.85 12
  215.4 9.55 9
  215.5 4.89 4
  215.6 0.94 0
  224.5 0.69 0
  224.6 2.13 2
  224.7 4.84 4
  224.8 7.96 7
  224.9 10.19 10
  225.0 11.21 11
  225.1 11.77 11
  225.2 11.86 11
  225.3 10.19 10
  225.4 6.36 6
  225.5 2.19 2
  242.2 0.98 0
  242.3 3.5 3
  242.4 7.48 7
  242.5 12.0 11
  242.6 17.26 17
  242.7 26.47 26
  242.8 43.02 42
  242.9 64.63 64
  243.0 84.12 84
  243.1 96.5 96
  243.2 100.0 99
  243.3 90.7 90
  243.4 65.57 65
  243.5 32.15 32
  243.6 5.96 5
  243.7 0.0 0
//