ACCESSION: MSBNK-RIKEN_NPDepo-NGA02395
RECORD_TITLE: Ajugalide E; LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [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$SPLASH: splash10-0f6t-0005690000-57ebf6c1aefa80d851cd
PK$NUM_PEAK: 131
PK$PEAK: m/z int. rel.int.
  182.6 1.97 1
  182.7 3.29 3
  182.8 5.97 5
  182.9 9.12 9
  183.0 11.11 11
  183.1 11.12 11
  183.2 9.48 9
  183.3 6.78 6
  183.4 3.65 3
  242.8 2.79 2
  242.9 4.21 4
  243.0 5.63 5
  243.1 6.17 6
  243.2 5.33 5
  243.3 3.45 3
  284.6 1.97 1
  284.7 3.43 3
  284.8 5.19 5
  284.9 6.63 6
  285.0 7.24 7
  285.1 7.21 7
  285.2 7.13 7
  285.3 6.96 6
  285.4 6.0 5
  285.5 4.02 4
  285.6 1.77 1
  302.2 0.16 0
  302.3 1.38 1
  302.4 4.41 4
  302.5 8.41 8
  302.6 12.15 12
  302.7 16.28 16
  302.8 24.54 24
  302.9 40.6 40
  303.0 63.29 63
  303.1 85.58 85
  303.2 98.62 98
  303.3 96.37 96
  303.4 77.94 77
  303.5 48.86 48
  303.6 20.06 20
  303.7 1.68 1
  430.6 1.6 1
  430.7 3.98 3
  430.8 7.29 7
  430.9 10.32 10
  431.0 12.28 12
  431.1 13.81 13
  431.2 15.57 15
  431.3 16.24 16
  431.4 13.81 13
  431.5 8.63 8
  431.6 3.43 3
  448.4 1.8 1
  448.5 3.51 3
  448.6 5.65 5
  448.7 8.82 8
  448.8 14.17 14
  448.9 22.32 22
  449.0 32.22 32
  449.1 41.59 41
  449.2 47.98 47
  449.3 48.89 48
  449.4 42.12 42
  449.5 28.26 28
  449.6 12.54 12
  449.7 1.6 1
  466.6 1.71 1
  466.7 2.62 2
  466.8 5.79 5
  466.9 11.96 11
  467.0 19.12 19
  467.1 24.68 24
  467.2 28.1 28
  467.3 29.44 29
  467.4 26.82 26
  467.5 18.71 18
  467.6 8.09 8
  467.7 0.76 0
  484.7 2.12 2
  484.8 3.35 3
  484.9 6.92 6
  485.0 12.7 12
  485.1 18.12 18
  485.2 20.31 20
  485.3 18.75 18
  485.4 14.74 14
  485.5 9.54 9
  485.6 4.33 4
  526.5 1.56 1
  526.6 2.74 2
  526.7 4.18 4
  526.8 6.12 6
  526.9 8.79 8
  527.0 11.93 11
  527.1 15.13 15
  527.2 18.1 18
  527.3 19.89 19
  527.4 18.5 18
  527.5 13.09 13
  527.6 6.0 5
  527.7 0.97 0
  544.3 1.51 1
  544.4 3.92 3
  544.5 7.64 7
  544.6 13.26 13
  544.7 22.04 22
  544.8 34.57 34
  544.9 49.63 49
  545.0 65.48 65
  545.1 81.01 80
  545.2 94.09 93
  545.3 100.0 99
  545.4 93.37 93
  545.5 72.59 72
  545.6 43.06 43
  545.7 15.61 15
  545.8 0.69 0
  562.5 3.07 3
  562.6 4.02 4
  562.7 6.16 6
  562.8 10.39 10
  562.9 16.17 16
  563.0 21.85 21
  563.1 26.93 26
  563.2 31.98 31
  563.3 35.54 35
  563.4 33.7 33
  563.5 24.79 24
  563.6 12.65 12
  563.7 3.23 3
//