MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP011018
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP011018
RECORD_TITLE: HEXAACETOXYTROPONE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: TAKESHITA H, INST. OF ADVANCED MATERIAL STUDY KYUSHU UNIV.
LICENSE: CC BY-NC-SA
CH$NAME: HEXAACETOXYTROPONE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C19H18O13
CH$EXACT_MASS: 454.07474
CH$SMILES: CC(=O)OC(C(=O)1)=C(OC(C)=O)C(OC(C)=O)=C(OC(C)=O)C(OC(C)=O)=C(OC(C)=O)1
CH$IUPAC: InChI=1S/C19H18O13/c1-7(20)27-14-13(26)15(28-8(2)21)17(30-10(4)23)19(32-12(6)25)18(31-11(5)24)16(14)29-9(3)22/h1-6H3
CH$LINK: INCHIKEY
HPDMRQSEFFTVEP-UHFFFAOYSA-N
AC$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 75 eV
MS$FOCUSED_ION: ION_TYPE [M]+*
PK$SPLASH: splash10-0udr-0391000000-f8c7628cbebd6067d8f5
PK$NUM_PEAK: 64
PK$PEAK: m/z int. rel.int.
151 5.46 55
152 3.56 36
157 3.41 34
158 3.52 35
159 2.99 30
163 4.02 40
167 4.53 45
171 3.56 36
173 9.8 98
174 3.08 31
177 3.26 33
184 8.4 84
185 4.9 49
186 48.51 485
187 4.98 50
201 17.72 177
202 99.99 999
203 7.56 76
204 3.51 35
208 4.67 47
213 3.31 33
226 8.43 84
227 3.56 36
228 12.78 128
236 8.1 81
237 4.23 42
241 2.96 30
243 5.76 58
244 50.44 504
245 6.14 61
247 1.16 12
250 1.84 18
251 1.3 13
255 2.22 22
256 1.72 17
257 1.68 17
264 1.7 17
268 6.89 69
269 1.28 13
270 6.34 63
271 1.99 20
275 1.72 17
276 1.19 12
278 1.11 11
279 1.71 17
284 4.12 41
285 2.5 25
286 28.33 283
287 2.22 22
288 1.85 19
310 2.44 24
312 3.74 37
327 1.31 13
328 13.78 138
329 2.33 23
353 1.71 17
354 1.16 12
368 3.37 34
369 1.61 16
370 15.49 155
371 2.22 22
386 1.25 13
410 1.09 11
412 1.99 20
//