ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP000142
RECORD_TITLE: CHARTREUSIN; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: FUKUSHIMA K, INST. FOR CHEMOBIODYNAMICS, CHIBA UNIV.
LICENSE: CC BY-NC-SA

CH$NAME: CHARTREUSIN
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₃₂H₃₂O₁₄
CH$EXACT_MASS: 640.17921
CH$SMILES: [H]C(O)(C(OC)7[H])C([H])(C)OC(C7([H])O)(OC([H])(C([H])(O)1)C(Oc(c25)cccc(c(O)c(c64)C(Oc(c36)ccc(c3C(=O)Oc45)C)=O)2)(OC([H])(C)C1([H])O)[H])[H]
CH$IUPAC: InChI=1S/C32H32O14/c1-10-8-9-15-18-16(10)29(38)45-26-17-13(23(35)20(19(18)26)30(39)43-15)6-5-7-14(17)44-32-28(24(36)21(33)11(2)42-32)46-31-25(37)27(40-4)22(34)12(3)41-31/h5-9,11-12,21-22,24-25,27-28,31-37H,1-4H3
CH$LINK: INCHIKEY PONPPNYZKHNPKZ-UHFFFAOYSA-N

AC$INSTRUMENT: JEOL JMS-01-SG-2
AC$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$SPLASH: splash10-001r-9207000000-c6a2934dedf127804e88
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  27 3.2 32
  28 10.4 104
  29 4.72 47
  39 2.6 26
  41 5.22 52
  43 6.39 64
  44 14.64 146
  45 5.07 51
  55 3.86 39
  57 6.12 61
  58 5.11 51
  59 4.84 48
  60 2.85 29
  71 2.55 26
  73 6.6 66
  74 7.57 76
  75 5.57 56
  83 2.97 30
  85 6.04 60
  87 33.04 330
  88 3.32 33
  89 6.74 67
  101 4.98 50
  111 4.46 45
  129 4.8 48
  143 2.8 28
  146 16.46 165
  157 2.43 24
  161 2.91 29
  165 3.55 36
  167 5.16 52
  250 5.01 50
  306 5.3 53
  334 99.99 999
  335 21.73 217
  336 3.68 37
//