ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP007884
RECORD_TITLE: 1-HEXADECYL-3,5-DIMETHYLPYRAZOLE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: SASAKI S, TOYOHASHI UNIV. OF TECH.
LICENSE: CC BY-NC-SA
CH$NAME: 1-HEXADECYL-3,5-DIMETHYLPYRAZOLE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C21H40N2
CH$EXACT_MASS: 320.31915
CH$SMILES: CCCCCCCCCCCCCCCCn(n1)c(C)c([H])c(C)1
CH$IUPAC: InChI=1S/C21H40N2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-21(3)19-20(2)22-23/h19H,4-18H2,1-3H3
CH$LINK: INCHIKEY CXLQVJKUUGHVAQ-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID30341413
AC$INSTRUMENT: MX-1303
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 50 eV
MS$FOCUSED_ION: ION_TYPE [M]+*
PK$SPLASH: splash10-0a4m-9500000000-0db1bd3219460838d596
PK$NUM_PEAK: 59
PK$PEAK: m/z int. rel.int.
  26 2.6 26
  27 9.7 97
  28 10.7 107
  29 1.89 19
  39 7 70
  40 2.3 23
  41 41.4 414
  42 1.37 14
  43 52.9 529
  53 3 30
  54 4.4 44
  55 3.72 37
  56 12.4 124
  57 37.2 372
  58 1.9 19
  67 0.55 6
  68 5.4 54
  69 21 210
  70 7.4 74
  71 1.76 18
  81 4.3 43
  82 4.4 44
  83 11.6 116
  85 1 10
  95 8 80
  96 45.7 457
  97 28.7 287
  98 0.37 4
  99 2 20
  108 2.1 21
  109 99.99 999
  110 3.86 39
  111 5.6 56
  123 7.6 76
  124 14.2 142
  125 0.24 2
  137 5.6 56
  138 2.8 28
  151 23.2 232
  152 0.27 3
  165 22.3 223
  166 3.1 31
  179 7.4 74
  180 0.14 1
  193 3.7 37
  207 5.7 57
  208 1.3 13
  221 0.57 6
  222 1.3 13
  235 3.2 32
  249 2.2 22
  263 0.24 2
  264 1 10
  277 2.3 23
  292 1.7 17
  305 0.28 3
  319 3.2 32
  320 9.3 93
  321 2.3 23
//
