ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP010734
RECORD_TITLE: PENDIMETHALIN; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: HASHIMOTO K, KYOTO COLLEGE OF PHARMACY
LICENSE: CC BY-NC-SA

CH$NAME: PENDIMETHALIN
CH$NAME: N-(1-ETHYLPROPYL)-2,6-DINITRO-3,4-XYLIDINE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₃H₁₉N₃O₄
CH$EXACT_MASS: 281.13756
CH$SMILES: CCC(CC)Nc(c([N+1]([O-1])=O)1)c([N+1]([O-1])=O)c(C)c(C)c1
CH$IUPAC: InChI=1S/C13H19N3O4/c1-5-10(6-2)14-12-11(15(17)18)7-8(3)9(4)13(12)16(19)20/h7,10,14H,5-6H2,1-4H3
CH$LINK: INCHIKEY CHIFOSRWCNZCFN-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID7024245

AC$INSTRUMENT: HITACHI M-80
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 20 eV

MS$FOCUSED_ION: ION_TYPE [M]+*

PK$SPLASH: splash10-0udi-0590000000-644cbf2d575d510ff01b
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  43 4.92 49
  55 1.02 10
  57 4.84 48
  92 1.39 14
  105 1.29 13
  106 1.59 16
  107 1.41 14
  118 2.14 21
  119 3.92 39
  120 2.38 24
  131 1.74 17
  132 1.59 16
  133 2.39 24
  134 2.52 25
  135 1.26 13
  145 2.36 24
  146 2.55 26
  147 2.49 25
  148 1.84 18
  149 1.18 12
  150 1.35 14
  159 2.45 25
  160 2.62 26
  161 5.86 59
  162 9.23 92
  163 2.52 25
  164 1.92 19
  173 1.3 13
  174 2.76 28
  175 1.34 13
  176 1.26 13
  177 1.06 11
  180 1.18 12
  190 1.2 12
  191 6.34 63
  192 8.3 83
  193 1.75 18
  194 4.13 41
  202 1.15 12
  220 3.24 32
  236 3.62 36
  252 99.99 999
  253 13.36 134
  254 1.75 18
  281 13.94 139
  282 2.09 21
//