ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP005780
RECORD_TITLE: ISOTHIPENDYL; CI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: HAMAMATSU UNIV. SCHOOL OF MEDICINE
LICENSE: CC BY-NC-SA

CH$NAME: ISOTHIPENDYL
CH$NAME: 10-(2-DIMETHYLAMINO-2-METHYLETHYL)-10H-PYRIDO(3,2-B)(1,4)BENZOTHIAZINE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₆H₁₉N₃S
CH$EXACT_MASS: 285.12997
CH$SMILES: CN(C)C(C)CN(c21)c(n3)c(ccc3)Sc(cccc2)1
CH$IUPAC: InChI=1S/C16H19N3S/c1-12(18(2)3)11-19-13-7-4-5-8-14(13)20-15-9-6-10-17-16(15)19/h4-10,12H,11H2,1-3H3
CH$LINK: INCHIKEY OQJBSDFFQWMKBQ-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID5048267

AC$INSTRUMENT: JEOL JMS-D-300
AC$INSTRUMENT_TYPE: CI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 200 eV
AC$MASS_SPECTROMETRY: REAGENT_GAS METHANE

PK$SPLASH: splash10-000i-7090000000-32a33b7c7fcd9798b725
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  58 2.28 23
  70 1.56 16
  71 1.81 18
  72 70.02 700
  73 3.2 32
  74 2.02 20
  80 2.48 25
  84 1.76 18
  86 99.99 999
  87 4.44 44
  94 1.04 10
  100 4.75 48
  112 1.37 14
  114 1.22 12
  200 19.32 193
  201 16.47 165
  202 2.96 30
  203 1.08 11
  213 1.04 10
  214 11.17 112
  215 10.07 101
  216 2.02 20
  229 2.53 25
  241 52.04 520
  242 9.02 90
  243 5.59 56
  244 1.13 11
  269 1.72 17
  270 3.65 37
  271 1.27 13
  284 19.18 192
  285 20.32 203
  286 44.43 444
  287 8.77 88
  288 3.08 31
  314 3.79 38
//