MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP000142
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
//