ACCESSION: MSBNK-RIKEN_NPDepo-NGA02396
RECORD_TITLE: Ajugalide E; 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: 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$SPLASH: splash10-03dj-0001190000-5032b1242057d00143d6
PK$NUM_PEAK: 88
PK$PEAK: m/z int. rel.int.
  302.4 1.51 1
  302.5 2.96 2
  302.6 4.6 4
  302.7 7.0 6
  302.8 11.47 11
  302.9 18.43 18
  303.0 26.56 26
  303.1 33.59 33
  303.2 37.0 36
  303.3 34.6 34
  303.4 26.12 26
  303.5 14.57 14
  303.6 4.69 4
  303.7 0.43 0
  448.7 2.78 2
  448.8 4.06 4
  448.9 6.25 6
  449.0 9.12 9
  449.1 11.78 11
  449.2 13.27 13
  449.3 12.85 12
  449.4 10.24 10
  449.5 6.1 6
  449.6 2.11 2
  466.5 0.91 0
  466.6 2.08 2
  466.7 3.7 3
  466.8 5.45 5
  466.9 7.07 7
  467.0 8.51 8
  467.1 9.79 9
  467.2 10.82 10
  467.3 11.3 11
  467.4 10.72 10
  467.5 8.58 8
  467.6 5.18 5
  467.7 1.86 1
  484.8 2.23 2
  484.9 3.64 3
  485.0 5.03 5
  485.1 6.37 6
  485.2 7.58 7
  485.3 8.03 8
  485.4 7.02 7
  485.5 4.69 4
  485.6 2.21 2
  526.8 1.59 1
  526.9 3.67 3
  527.0 6.79 6
  527.1 9.11 9
  527.2 9.15 9
  527.3 7.41 7
  527.4 5.37 5
  527.5 3.56 3
  544.3 0.89 0
  544.4 2.75 2
  544.5 5.75 5
  544.6 9.28 9
  544.7 14.09 14
  544.8 23.49 23
  544.9 39.71 39
  545.0 59.54 59
  545.1 76.42 76
  545.2 86.74 86
  545.3 91.01 90
  545.4 88.54 88
  545.5 75.57 75
  545.6 51.44 51
  545.7 23.88 23
  545.8 4.72 4
  545.9 0.0 0
  562.3 1.91 1
  562.4 3.34 3
  562.5 6.2 6
  562.6 10.53 10
  562.7 17.3 17
  562.8 29.09 29
  562.9 47.54 47
  563.0 69.49 69
  563.1 87.67 87
  563.2 97.2 97
  563.3 100.0 99
  563.4 99.55 99
  563.5 92.64 92
  563.6 72.41 72
  563.7 40.95 40
  563.8 11.92 11
  563.9 0.03 0
//