Maintenance 2022-01-29. All services on msbi.ipb-halle.de may experience downtime
MassBank MassBank Search Contents Download

MassBank Record: JP007993

(4'AS,5'S,8'AS)-E-(+)-3-METHYL-5-((5'ALPHA-(4'-METHYL-3'-PENTENYL)-2',5'BETA,8'ABETA,TRIMETHYL-3',4',4'A,5',6',7',8',8'A-OCTAHYDRONAPHTHALENYL))-2-PENTENOIC ACID; EI-B; MS

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: JP007993
RECORD_TITLE: (4'AS,5'S,8'AS)-E-(+)-3-METHYL-5-((5'ALPHA-(4'-METHYL-3'-PENTENYL)-2',5'BETA,8'ABETA,TRIMETHYL-3',4',4'A,5',6',7',8',8'A-OCTAHYDRONAPHTHALENYL))-2-PENTENOIC ACID; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: HISAHIRO HAGIWARA, CHEMICAL RESEARCH INSTITUTE OF NON-AQUEOUSSOLUTIONS TOHOKU UNIV.
LICENSE: CC BY-NC-SA

CH$NAME: (4'AS,5'S,8'AS)-E-(+)-3-METHYL-5-((5'ALPHA-(4'-METHYL-3'-PENTENYL)-2',5'BETA,8'ABETA,TRIMETHYL-3',4',4'A,5',6',7',8',8'A-OCTAHYDRONAPHTHALENYL))-2-PENTENOIC ACID
CH$NAME: DYSIDEAPALAUNIC ACID
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C25H40O2
CH$EXACT_MASS: 372.30283
CH$SMILES: CC(C)=CCCC(C)(C2)C([H])(C1)C(C)(CC2)C(CCC(C)=C([H])C(O)=O)=C(C)C1
CH$IUPAC: InChI=1S/C25H40O2/c1-18(2)9-7-14-24(5)15-8-16-25(6)21(20(4)11-13-22(24)25)12-10-19(3)17-23(26)27/h9,17,22H,7-8,10-16H2,1-6H3,(H,26,27)/b19-17-/t22-,24+,25+/m0/s1
CH$LINK: INCHIKEY VMXBEUNFNFIWLY-NHLIJQSASA-N

AC$INSTRUMENT: JEOL JMS-DX-300
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 70 eV

MS$FOCUSED_ION: ION_TYPE [M]+*

PK$SPLASH: splash10-0159-5910000000-1c9211ed70806d755a52
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
  41 38.55 386
  55 26 260
  67 12.23 122
  69 99.99 999
  77 5.11 51
  79 11.85 119
  81 31.6 316
  83 1.91 19
  91 12.4 124
  93 21.38 214
  95 37.6 376
  97 11.25 113
  100 7.65 77
  105 16.4 164
  107 26.92 269
  108 6.72 67
  109 39.75 398
  111 5.98 60
  119 70.31 703
  120 10.08 101
  121 27.65 277
  122 9.91 99
  123 15.82 158
  133 56.14 561
  134 9.94 99
  135 25.23 252
  137 11.24 112
  145 6.53 65
  147 22.11 221
  148 6 60
  149 14.6 146
  150 6.12 61
  159 5.79 58
  161 20.82 208
  162 5.02 50
  163 15.38 154
  173 10.93 109
  175 14.58 146
  177 8.27 83
  189 20.88 209
  191 11.53 115
  217 5.48 55
  219 8.25 83
  257 11.75 118
  259 14.76 148
  260 6.07 61
  273 36.68 367
  274 8.02 80
  289 6.7 67
  372 8.05 81
//

system version 2.1.10-SNAPSHOT
Copyright © 2006 MassBank Project; 2011 NORMAN Association; 2021 MassBank Consortium