ACCESSION: MSBNK-Waters-WA001346
RECORD_TITLE: Amidopyrine; LC-ESI-Q; MS; POS; 75 V, 90 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2011.05.06)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC

CH$NAME: Amidopyrine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₃H₁₇N₃O
CH$EXACT_MASS: 231.13716
CH$SMILES: CN(C)C(=C(C)1)C(=O)N(c(c2)cccc2)N(C)1
CH$IUPAC: InChI=1S/C13H17N3O/c1-10-12(14(2)3)13(17)16(15(10)4)11-8-6-5-7-9-11/h5-9H,1-4H3
CH$LINK: CAS 58-15-1
CH$LINK: INCHIKEY RMMXTBMQSGEXHJ-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID7020504

AC$INSTRUMENT: ZQ, Waters
AC$INSTRUMENT_TYPE: LC-ESI-Q
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: RETENTION_TIME 10.790 min
AC$CHROMATOGRAPHY: COLUMN_NAME 2.1 mm id - 3. 5{mu}m XTerra C18MS
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 35 C
AC$CHROMATOGRAPHY: SAMPLING_CONE 75 V, 90 V

MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5

PK$SPLASH: splash10-0rk9-0900000000-c4477c816d9bfb407768
PK$NUM_PEAK: 60
PK$PEAK: m/z int. rel.int.
  101 24 24
  103 51 51
  104 568 568
  105 90 90
  106 999 999
  107 31 31
  108 16 16
  111 513 513
  112 27 27
  113 59 59
  115 59 59
  116 20 20
  117 145 145
  118 670 670
  119 106 106
  120 51 51
  123 266 266
  124 24 24
  127 8 8
  128 121 121
  129 35 35
  130 63 63
  131 39 39
  132 407 407
  133 67 67
  134 59 59
  141 133 133
  142 27 27
  143 137 137
  144 35 35
  145 27 27
  146 35 35
  147 31 31
  149 24 24
  156 16 16
  157 24 24
  158 27 27
  159 51 51
  160 8 8
  161 24 24
  163 43 43
  171 8 8
  172 20 20
  173 27 27
  177 12 12
  179 8 8
  185 55 55
  186 8 8
  187 16 16
  199 59 59
  200 8 8
  201 12 12
  202 24 24
  203 67 67
  210 16 16
  216 55 55
  217 8 8
  221 78 78
  222 16 16
  232 31 31
//