ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP011842
RECORD_TITLE: 4H,5H-3-METHOXYCARBONYL-4-(1-METHOXYCARBONYLPYRROL-2-YL)METHYLENE-1-PHENYLPYRAZOL-5-ONE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: YOSHIKI O, FAC, TECHNOLOGY, OSAKA UNIV.
LICENSE: CC BY-NC-SA

CH$NAME: 4H,5H-3-METHOXYCARBONYL-4-(1-METHOXYCARBONYLPYRROL-2-YL)METHYLENE-1-PHENYLPYRAZOL-5-ONE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₈H₁₅N₃O₅
CH$EXACT_MASS: 353.10117
CH$SMILES: COC(=O)n(c3)c(cc3)C=c(c(=O)1)c(C(=O)OC)nn(c(c2)cccc2)1
CH$IUPAC: InChI=1S/C18H15N3O5/c1-25-17(23)15-14(11-13-9-6-10-20(13)18(24)26-2)16(22)21(19-15)12-7-4-3-5-8-12/h3-11H,1-2H3/b14-11-
CH$LINK: INCHIKEY MNBLTQPCVDADPL-KAMYIIQDSA-N

AC$INSTRUMENT: Unknown
AC$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$SPLASH: splash10-0ufu-9443000000-cefe5b5b5d4b4d1b2581
PK$NUM_PEAK: 114
PK$PEAK: m/z int. rel.int.
  50 5.5 55
  51 31 310
  52 5.7 57
  53 3.2 32
  54 1.2 12
  55 1.4 14
  57 1 10
  59 40.7 407
  60 1.5 15
  61 1.3 13
  62 4.4 44
  63 11 110
  64 16.2 162
  65 8.1 81
  66 2.1 21
  67 1.5 15
  74 2 20
  75 4.7 47
  76 7 70
  77 99.99 999
  78 10.7 107
  79 2.4 24
  80 1.8 18
  88 1.7 17
  89 6.5 65
  90 7.1 71
  91 35.6 356
  92 4.5 45
  93 2.2 22
  94 3.4 34
  102 9.8 98
  103 11.9 119
  104 8.3 83
  105 10.2 102
  106 3.2 32
  107 2 20
  115 1.2 12
  116 4.1 41
  117 5.4 54
  118 9.2 92
  119 4.1 41
  128 1 10
  129 1.8 18
  130 7.3 73
  131 6.5 65
  132 3.9 39
  133 1.9 19
  144 4.6 46
  145 2.5 25
  146 3 30
  149 1.3 13
  151 3.9 39
  152 3 30
  153 1 10
  157 1 10
  158 3 30
  159 3.1 31
  160 1.3 13
  162 1.4 14
  167 1 10
  168 1.2 12
  176 1.8 18
  177 1 10
  178 2.7 27
  179 2.9 29
  180 1.3 13
  181 2.2 22
  188 3 30
  189 2.8 28
  190 1.5 15
  192 4.7 47
  193 2 20
  194 1.3 13
  195 1.4 14
  205 1.3 13
  206 6.6 66
  207 4.9 49
  208 1.9 19
  218 1.1 11
  220 5 50
  221 2.4 24
  222 2.2 22
  227 4.1 41
  233 1 10
  234 6 60
  235 4.5 45
  236 1.5 15
  248 2.1 21
  249 1.8 18
  250 2.7 27
  251 1.2 12
  262 10.7 107
  263 10.8 108
  264 2.8 28
  265 2.7 27
  266 5.7 57
  267 2.5 25
  278 3.8 38
  279 7.1 71
  280 2.7 27
  292 5 50
  293 27.3 273
  294 33.3 333
  295 9 90
  296 1.9 19
  306 1.1 11
  322 2.6 26
  324 1.1 11
  325 2.7 27
  338 3 30
  352 2.2 22
  353 85.5 855
  354 17.2 172
  355 3.1 31
//