MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP000153
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP000153
RECORD_TITLE: ENNIATIN-C; 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$NAME: ENNIATIN-C
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C36H63N3O9
CH$EXACT_MASS: 681.45643
CH$SMILES: CN(C(=O)1)C([H])(CC(C)C)C(=O)OC(C(N(C)C([H])(CC(C)C)C(=O)OC(C(N(C)C([H])(CC(C)C)C(=O)OC1(C(C)C)[H])=O)(C(C)C)[H])=O)(C(C)C)[H]
CH$IUPAC: InChI=1S/C36H63N3O9/c1-19(2)16-25-34(43)46-29(23(9)10)32(41)38(14)27(18-21(5)6)36(45)48-30(24(11)12)33(42)39(15)26(17-20(3)4)35(44)47-28(22(7)8)31(40)37(25)13/h19-30H,16-18H2,1-15H3/t25-,26-,27-,28+,29+,30+/m0/s1
CH$LINK: INCHIKEY
WICJNWLMJRLFKQ-NHODMIADSA-N
AC$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: splash10-0gx0-3951123000-edde1fe096dc09ba0120
PK$NUM_PEAK: 141
PK$PEAK: m/z int. rel.int.
27 1.93 19
29 1.64 16
39 1.62 16
41 6.74 67
42 22.59 226
43 8.7 87
44 5.34 53
55 9.18 92
56 3.78 38
57 24.18 242
58 10.51 105
69 11.07 111
82 1.64 16
83 12.22 122
84 9.36 94
85 1.36 14
88 1.8 18
97 4.86 49
98 20.23 202
99 3.76 38
100 99.99 999
101 7.17 72
112 9.56 96
126 4.74 47
127 8.91 89
128 2.04 20
140 6.77 68
142 5.36 54
144 4.47 45
146 1.61 16
153 6.73 67
154 4.15 42
155 16.31 163
156 6.33 63
163 1.65 17
166 1.29 13
168 18.88 189
169 3.33 33
170 2.86 29
181 4.79 48
182 39.38 394
183 76.75 768
184 19.59 196
185 1.92 19
194 1.61 16
196 22.76 228
197 6.43 64
198 4.5 45
200 2.18 22
205 7.29 73
206 1.43 14
208 1.42 14
209 33.51 335
210 97.8 978
211 4.08 41
212 8.97 90
226 4.85 49
227 2.73 27
228 13.08 131
229 1.72 17
253 6.53 65
254 2.87 29
255 1.59 16
268 2.38 24
269 1.64 16
282 7.56 76
283 1.56 16
284 1.65 17
296 17.35 174
297 5.49 55
309 1.28 13
310 6.31 63
311 10.58 106
312 2.4 24
324 7.8 78
325 4.83 48
326 1.81 18
328 2.79 28
353 4.35 44
354 1.32 13
367 1.27 13
371 3.33 33
373 9.22 92
374 2.05 21
380 3.37 34
381 4.69 47
382 6.28 63
383 1.73 17
397 1.21 12
398 1.67 17
399 5.96 60
400 1.39 14
410 4.09 41
423 1.7 17
436 1.6 16
437 15.06 151
438 5.74 57
439 1.92 19
453 2.88 29
454 17.91 179
455 7.24 72
456 1.3 13
470 3.17 32
482 2.35 24
495 2.79 28
509 2.25 23
510 1.57 16
523 1.79 18
524 2.93 29
526 6.36 64
527 2.32 23
538 1.4 14
542 1.59 16
552 5.52 55
553 2.83 28
554 1.5 15
569 3.5 35
570 2.36 24
580 11.09 111
581 2.01 20
582 13.15 132
583 5.11 51
584 1.26 13
598 16.08 161
599 5.29 53
600 1.34 13
609 1.21 12
610 2.74 27
623 2.4 24
624 31.5 315
626 11.85 119
627 2.44 24
637 2.05 21
638 3.27 33
639 3.3 33
666 6.48 65
667 2.62 26
680 3.31 33
681 55.08 551
682 23.11 231
683 5.79 58
//