MassBank Record: JP000153



 ENNIATIN-C; EI-B; MS 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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
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 //