ACCESSION: MSBNK-RIKEN_NPDepo-NGA02393
RECORD_TITLE: Ajugalide E; 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: Diterpenoids, Clerodane diterpenoids

CH$NAME: Ajugalide E
CH$COMPOUND_CLASS: Terpenoids
CH$FORMULA: C₃₁H₄₆O₉
CH$EXACT_MASS: 562.7069
CH$SMILES: CC(=O)O[C@H](CC1C(C)OC(=O)C1C)[C@](C)(O)C1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)C(O)C[C@]4(C)C3CC[C@]12C
CH$IUPAC: InChI=1S/C31H46O9/c1-15-18(16(2)39-27(15)36)11-26(40-17(3)32)30(6,37)25-8-10-31(38)20-12-22(33)21-13-23(34)24(35)14-28(21,4)19(20)7-9-29(25,31)5/h12,15-16,18-19,21,23-26,34-35,37-38H,7-11,13-14H2,1-6H3/t15?,16?,18?,19?,21-,23+,24?,25?,26+,28+,29+,30+,31+/m0/s1
CH$LINK: CAS 866016-98-0
CH$LINK: INCHIKEY GFPSWBAAJFSDOH-WXKJYEQQSA-N
CH$LINK: PUBCHEM CID:44662927

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$SPLASH: splash10-0udi-0769500000-b12a2c380d3d4791e1d2
PK$NUM_PEAK: 239
PK$PEAK: m/z int. rel.int.
  108.4 0.54 0
  108.5 2.15 2
  108.6 4.88 4
  108.7 7.67 7
  108.8 9.52 9
  108.9 10.64 10
  109.0 11.59 11
  109.1 11.76 11
  109.2 10.02 10
  109.3 6.61 6
  109.4 3.16 3
  136.6 2.04 2
  136.7 3.7 3
  136.8 5.29 5
  136.9 6.61 6
  137.0 7.88 7
  137.1 9.02 9
  137.2 9.13 9
  137.3 7.36 7
  137.4 4.26 4
  137.5 1.48 1
  164.5 1.52 1
  164.6 3.61 3
  164.7 6.03 6
  164.8 7.99 7
  164.9 8.96 8
  165.0 8.68 8
  165.1 7.23 7
  165.2 5.23 5
  165.3 3.43 3
  172.5 0.8 0
  172.6 2.37 2
  172.7 5.29 5
  172.8 8.78 8
  172.9 10.89 10
  173.0 10.16 10
  173.1 7.5 7
  173.2 5.27 5
  173.3 4.46 4
  173.4 3.98 3
  173.5 2.74 2
  182.4 1.02 1
  182.5 4.17 4
  182.6 10.63 10
  182.7 19.17 19
  182.8 27.49 27
  182.9 33.58 33
  183.0 37.07 37
  183.1 38.77 38
  183.2 38.37 38
  183.3 33.6 33
  183.4 23.3 23
  183.5 10.8 10
  183.6 1.89 1
  190.6 2.39 2
  190.7 4.19 4
  190.8 7.4 7
  190.9 10.79 10
  191.0 13.38 13
  191.1 14.91 14
  191.2 14.87 14
  191.3 12.27 12
  191.4 7.48 7
  191.5 2.66 2
  200.6 1.49 1
  200.7 2.87 2
  200.8 4.42 4
  200.9 5.5 5
  201.0 5.52 5
  201.1 4.42 4
  201.2 2.82 2
  208.7 1.53 1
  208.8 3.57 3
  208.9 6.23 6
  209.0 8.08 8
  209.1 8.42 8
  209.2 7.53 7
  209.3 5.77 5
  209.4 3.41 3
  212.6 1.22 1
  212.7 3.29 3
  212.8 6.12 6
  212.9 7.75 7
  213.0 6.71 6
  213.1 3.96 3
  222.7 1.11 1
  222.8 2.97 2
  222.9 5.36 5
  223.0 7.3 7
  223.1 8.1 8
  223.2 7.78 7
  223.3 6.59 6
  223.4 4.64 4
  223.5 2.4 2
  224.6 1.05 1
  224.7 3.34 3
  224.8 6.08 6
  224.9 7.73 7
  225.0 7.8 7
  225.1 7.35 7
  225.2 7.17 7
  225.3 6.58 6
  225.4 4.72 4
  225.5 2.17 2
  231.0 2.74 2
  231.1 4.4 4
  231.2 5.92 5
  231.3 5.65 5
  231.4 3.51 3
  235.0 1.29 1
  235.1 3.28 3
  235.2 5.48 5
  235.3 6.13 6
  235.4 4.51 4
  235.5 1.9 1
  262.7 2.05 2
  262.8 3.65 3
  262.9 5.63 5
  263.0 7.29 7
  263.1 7.86 7
  263.2 7.02 7
  263.3 4.99 4
  263.4 2.58 2
  264.8 2.21 2
  264.9 4.39 4
  265.0 6.27 6
  265.1 6.74 6
  265.2 5.65 5
  265.3 3.68 3
  278.7 4.38 4
  278.8 5.12 5
  278.9 7.07 7
  279.0 10.52 10
  279.1 13.26 13
  279.2 12.34 12
  279.3 7.79 7
  279.4 2.83 2
  282.7 1.98 1
  282.8 3.82 3
  282.9 6.31 6
  283.0 7.88 7
  283.1 7.54 7
  283.2 5.73 5
  283.3 3.62 3
  284.6 1.21 1
  284.7 3.08 3
  284.8 5.94 5
  284.9 8.98 8
  285.0 11.77 11
  285.1 14.59 14
  285.2 17.24 17
  285.3 18.05 18
  285.4 15.31 15
  285.5 9.65 9
  285.6 3.89 3
  302.4 1.24 1
  302.5 4.42 4
  302.6 10.95 10
  302.7 20.72 20
  302.8 34.95 34
  302.9 54.84 54
  303.0 77.01 76
  303.1 93.94 93
  303.2 99.98 99
  303.3 93.64 93
  303.4 74.84 74
  303.5 46.31 46
  303.6 17.46 17
  303.7 0.8 0
  316.8 0.47 0
  316.9 1.83 1
  317.0 4.69 4
  317.1 7.56 7
  317.2 8.25 8
  317.3 6.07 6
  317.4 2.67 2
  334.7 1.57 1
  334.8 2.89 2
  334.9 4.35 4
  335.0 5.51 5
  335.1 5.95 5
  335.2 5.31 5
  335.3 3.66 3
  390.8 0.67 0
  390.9 2.11 2
  391.0 5.01 5
  391.1 8.27 8
  391.2 9.75 9
  391.3 8.33 8
  391.4 5.13 5
  391.5 2.18 2
  430.5 2.46 2
  430.6 3.77 3
  430.7 5.12 5
  430.8 6.5 6
  430.9 8.5 8
  431.0 11.7 11
  431.1 15.43 15
  431.2 17.43 17
  431.3 15.73 15
  431.4 10.81 10
  431.5 5.38 5
  431.6 1.72 1
  448.6 2.24 2
  448.7 3.84 3
  448.8 5.94 5
  448.9 9.01 9
  449.0 13.21 13
  449.1 17.52 17
  449.2 20.52 20
  449.3 21.28 21
  449.4 19.01 18
  449.5 13.47 13
  449.6 6.44 6
  449.7 1.63 1
  466.6 0.8 0
  466.7 2.21 2
  466.8 5.12 5
  466.9 9.42 9
  467.0 13.84 13
  467.1 16.61 16
  467.2 17.15 17
  467.3 16.32 16
  467.4 14.48 14
  467.5 10.9 10
  467.6 5.87 5
  467.7 1.45 1
  484.5 2.09 2
  484.6 3.87 3
  484.7 5.48 5
  484.8 7.01 7
  484.9 8.47 8
  485.0 9.69 9
  485.1 10.33 10
  485.2 10.8 10
  485.3 11.53 11
  485.4 11.26 11
  485.5 8.41 8
  485.6 3.86 3
//