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
//