MassBank Record: NGA02394



 Ajugalide E; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NGA02394
RECORD_TITLE: Ajugalide E; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa TCSRS, RIKEN, Okano ACSRS, RIKEN, CSRS, RIKEN
LICENSE: BY-CC
COMMENT: Origin: Plant
COMMENT: SubCategory_DNP: Diterpenoids, Clerodane diterpenoids

CH$NAME: Ajugalide E CH$COMPOUND_CLASS: Terpenoids CH$FORMULA: C31H46O9 CH$EXACT_MASS: 562.70687 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
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 //