MassBank Record: MSBNK-RIKEN_NPDepo-NGA02396
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
//
system version 2.2.8-SNAPSHOT