ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP003965
RECORD_TITLE: METHYL-3,23-O-ISOPROPYLIDENE-ASIATATE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: SASAKI S, TOYOHASHI UNIV. OF TECH.
LICENSE: CC BY-NC-SA

CH$NAME: METHYL-3,23-O-ISOPROPYLIDENE-ASIATATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₃₄H₅₄O₅
CH$EXACT_MASS: 542.39712
CH$SMILES: O(C)C(=O)C(C6)(C1(C(C)C(C)C6)[H])CCC(C(C)52)(C(=CCC2(C(C(CC5)([H])3)(CC(C(O4)([H])C3(COC4(C)C)C)([H])O)C)[H])1)C
CH$IUPAC: InChI=1S/C34H54O5/c1-20-12-15-34(28(36)37-9)17-16-32(7)22(26(34)21(20)2)10-11-25-30(5)18-23(35)27-31(6,19-38-29(3,4)39-27)24(30)13-14-33(25,32)8/h10,20-21,23-27,35H,11-19H2,1-9H3/t20-,21+,23-,24-,25-,26+,27+,30+,31+,32-,33-,34+/m1/s1
CH$LINK: INCHIKEY VAIJHUIHWZDTEZ-TWXGOCSMSA-N

AC$INSTRUMENT: Unknown
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE

MS$FOCUSED_ION: ION_TYPE [M]+*

PK$SPLASH: splash10-03dm-9240000000-496f40b7f6d869ede0d6
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  41 34 340
  43 82 820
  45 99.95 1000
  55 3.6 36
  56 15 150
  57 30 300
  59 25 250
  60 0.39 4
  61 11 110
  67 15 150
  69 35 350
  71 0.2 2
  73 12 120
  81 21 210
  82 12 120
  83 0.24 2
  84 11 110
  93 12 120
  95 19 190
  97 0.16 2
  105 15 150
  107 16 160
  109 15 150
  119 0.19 2
  121 13 130
  133 32 320
  189 11 110
  202 0.11 1
  203 51 510
  204 14 140
  249 12 120
  262 99.99 999
  263 24 240
  466 3 30
  467 2 20
  482 0.05 1
  483 4 40
  484 4 40
  527 9 90
  528 0.05 1
  542 18 180
  543 7 70
  544 2 20
//