ACCESSION: MSBNK-JEOL_Ltd-JEL00029
RECORD_TITLE: Prometon; MALDI-TOFTOF; MS2; CE: 20kV; [M+H]+
DATE: 2016.01.19 (Created 2012.06.18)
AUTHORS: JEOL Ltd.
LICENSE: CC BY-NC-SA
COPYRIGHT: Copyright (c) 2012 JEOL Ltd.

CH$NAME: Prometon
CH$COMPOUND_CLASS: Non-Natural Product
CH$FORMULA: C₁₀H₁₉N₅O
CH$EXACT_MASS: 225.15896
CH$SMILES: COc(n1)nc(NC(C)C)nc(NC(C)C)1
CH$IUPAC: InChI=1S/C10H19N5O/c1-6(2)11-8-13-9(12-7(3)4)15-10(14-8)16-5/h6-7H,1-5H3,(H2,11,12,13,14,15)
CH$LINK: INCHIKEY ISEUFVQQFVOBCY-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID6022341
CH$LINK: PUBCHEM CID:4928

AC$INSTRUMENT: JMS-S3000
AC$INSTRUMENT_TYPE: MALDI-TOFTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE

MS$FOCUSED_ION: PRECURSOR_M/Z 226.16624

PK$SPLASH: splash10-00kf-9400000000-42c576592c77c07f8d88
PK$NUM_PEAK: 63
PK$PEAK: m/z int. rel.int.
  14.08854 74575 50
  15.10036 677491 456
  26.12753 96821 65
  27.1221 715513 482
  28.11971 449955 303
  29.11558 84992 57
  30.1394 59725 40
  38.14353 46291 31
  39.1372 377106 254
  40.1366 113738 77
  41.14003 873301 588
  42.13944 549480 370
  43.14517 1482747 999
  44.14478 225860 152
  53.1217 71196 48
  54.13452 43351 29
  55.1425 48459 33
  56.15216 63779 43
  57.15408 208743 141
  58.15148 556207 375
  67.1441 79953 54
  68.13428 511268 344
  69.13272 548194 369
  70.14168 41534 28
  75.16268 73436 49
  82.15916 35184 24
  83.14913 198407 134
  84.15667 58926 40
  85.15484 63946 43
  86.14016 42080 28
  94.13157 88331 60
  95.13996 37677 25
  100.14367 259579 175
  105.67687 38603 26
  108.13717 31470 21
  109.12474 34469 23
  110.15536 83282 56
  111.14021 148227 100
  112.15683 76650 52
  125.11936 132396 89
  126.14199 92072 62
  127.1408 35482 24
  136.1124 46666 31
  137.12971 35731 24
  140.13795 30786 21
  141.114 231427 156
  142.13243 225936 152
  152.13061 105971 71
  153.12973 131535 89
  154.15592 53055 36
  166.11138 79282 53
  168.12871 579307 390
  169.14711 50430 34
  180.0995 45049 30
  182.1244 112717 76
  183.12385 329442 222
  184.11849 657593 443
  194.11729 76001 51
  195.13085 97292 66
  196.11756 126169 85
  208.08763 59265 40
  210.09665 661726 446
  211.09022 105308 71
//