ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP000143
RECORD_TITLE: CHARTREUSIN; FD-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$INSTRUMENT: Unknown
AC$INSTRUMENT_TYPE: FD-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE

MS$FOCUSED_ION: ION_TYPE [M]+*

PK$SPLASH: splash10-0006-0000209000-99d7436b202124a120e2
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  403 16.49 165
  412 13.55 136
  413 7.81 78
  479 21.18 212
  527 8.08 81
  621 7.57 76
  640 99.99 999
  641 26.52 265
  642 12.04 120
  643 10.85 109
  662 25.72 257
  663 32.2 322
  665 9.1 91
  666 12.51 125
  667 6.28 63
//