ACCESSION: MSBNK-RIKEN_NPDepo-NGA02394
RECORD_TITLE: Ajugalide E; 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: 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$SPLASH: splash10-0udi-0128940000-fd424e76fc3b65647211
PK$NUM_PEAK: 150
PK$PEAK: m/z int. rel.int.
  182.3 1.49 1
  182.4 3.38 3
  182.5 5.43 5
  182.6 7.18 7
  182.7 9.5 9
  182.8 13.46 13
  182.9 17.75 17
  183.0 19.65 19
  183.1 18.91 18
  183.2 17.68 17
  183.3 16.2 16
  183.4 12.39 12
  183.5 6.26 6
  183.6 1.12 1
  200.8 0.94 0
  200.9 2.63 2
  201.0 4.24 4
  201.1 4.76 4
  201.2 4.22 4
  201.3 3.32 3
  201.4 2.4 2
  242.7 1.3 1
  242.8 2.54 2
  242.9 3.88 3
  243.0 4.33 4
  243.1 3.48 3
  278.6 0.79 0
  278.7 2.01 2
  278.8 3.81 3
  278.9 5.38 5
  279.0 5.88 5
  279.1 5.13 5
  279.2 3.64 3
  279.3 2.02 2
  280.8 1.4 1
  280.9 3.09 3
  281.0 5.09 5
  281.1 6.27 6
  281.2 5.87 5
  281.3 4.33 4
  281.4 2.72 2
  284.5 0.92 0
  284.6 2.07 2
  284.7 3.76 3
  284.8 5.87 5
  284.9 7.86 7
  285.0 8.94 8
  285.1 8.96 8
  285.2 8.64 8
  285.3 8.3 8
  285.4 7.15 7
  285.5 4.67 4
  285.6 1.8 1
  302.3 0.49 0
  302.4 1.7 1
  302.5 5.83 5
  302.6 13.19 13
  302.7 23.86 23
  302.8 38.17 38
  302.9 55.75 55
  303.0 74.05 73
  303.1 89.24 89
  303.2 98.76 98
  303.3 99.99 99
  303.4 87.92 87
  303.5 60.65 60
  303.6 27.2 27
  303.7 3.02 3
  430.5 1.45 1
  430.6 3.06 3
  430.7 5.61 5
  430.8 8.71 8
  430.9 11.51 11
  431.0 13.77 13
  431.1 16.13 16
  431.2 18.9 18
  431.3 20.7 20
  431.4 19.29 19
  431.5 14.03 14
  431.6 7.11 7
  431.7 1.58 1
  448.6 1.97 1
  448.7 3.52 3
  448.8 7.05 7
  448.9 14.18 14
  449.0 24.86 24
  449.1 35.93 35
  449.2 42.83 42
  449.3 42.92 42
  449.4 36.58 36
  449.5 25.81 25
  449.6 13.56 13
  449.7 3.75 3
  466.4 0.97 0
  466.5 2.45 2
  466.6 4.77 4
  466.7 7.36 7
  466.8 10.03 10
  466.9 13.7 13
  467.0 19.49 19
  467.1 26.54 26
  467.2 31.18 31
  467.3 29.57 29
  467.4 21.48 21
  467.5 10.91 10
  467.6 2.75 2
  484.5 0.96 0
  484.6 2.17 2
  484.7 3.92 3
  484.8 6.03 6
  484.9 8.57 8
  485.0 11.36 11
  485.1 13.78 13
  485.2 15.65 15
  485.3 17.29 17
  485.4 17.67 17
  485.5 14.65 14
  485.6 8.33 8
  485.7 2.17 2
  526.6 1.19 1
  526.7 2.26 2
  526.8 4.09 4
  526.9 6.91 6
  527.0 10.56 10
  527.1 14.26 14
  527.2 16.65 16
  527.3 16.18 16
  527.4 12.32 12
  527.5 6.66 6
  527.6 1.89 1
  544.5 2.49 2
  544.6 2.94 2
  544.7 4.81 4
  544.8 11.33 11
  544.9 22.37 22
  545.0 33.42 33
  545.1 39.32 39
  545.2 39.37 39
  545.3 36.73 36
  545.4 33.05 33
  545.5 26.66 26
  545.6 16.68 16
  545.7 6.27 6
  545.8 0.22 0
  562.9 1.27 1
  563.0 2.4 2
  563.1 3.52 3
  563.2 3.98 3
  563.3 3.36 3
  563.4 1.95 1
//