ACCESSION: MSBNK-Waters-WA001403
RECORD_TITLE: Methyldopa; LC-ESI-Q; MS; POS; 45 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2011.05.06)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC

CH$NAME: Methyldopa
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₀H₁₃NO₄
CH$EXACT_MASS: 211.08446
CH$SMILES: OC(=O)C(C)(N)Cc(c1)cc(O)c(O)c1
CH$IUPAC: InChI=1S/C10H13NO4/c1-10(11,9(14)15)5-6-2-3-7(12)8(13)4-6/h2-4,12-13H,5,11H2,1H3,(H,14,15)/t10-/m0/s1
CH$LINK: CAS 555-30-6
CH$LINK: INCHIKEY CJCSPKMFHVPWAR-JTQLQIEISA-N
CH$LINK: COMPTOX DTXSID5023295

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 2.620 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 45 V

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

PK$SPLASH: splash10-029i-0900000000-8485cca6c4ac31e40b08
PK$NUM_PEAK: 75
PK$PEAK: m/z int. rel.int.
  100 59 59
  101 16 16
  102 35 35
  103 278 278
  104 27 27
  105 98 98
  106 192 192
  107 31 31
  108 27 27
  109 16 16
  111 780 780
  114 8 8
  115 47 47
  117 39 39
  120 47 47
  121 168 168
  122 98 98
  123 215 215
  124 39 39
  125 35 35
  126 47 47
  127 24 24
  128 31 31
  130 125 125
  131 176 176
  132 35 35
  133 192 192
  134 43 43
  135 63 63
  136 43 43
  137 16 16
  138 8 8
  139 999 999
  140 90 90
  141 27 27
  143 8 8
  144 16 16
  146 8 8
  148 16 16
  149 157 157
  151 39 39
  152 12 12
  154 24 24
  156 12 12
  157 12 12
  158 12 12
  159 16 16
  161 8 8
  163 16 16
  166 717 717
  167 35 35
  169 12 12
  170 8 8
  174 16 16
  175 12 12
  177 114 114
  178 8 8
  180 24 24
  181 12 12
  191 24 24
  192 8 8
  193 16 16
  195 63 63
  196 12 12
  200 8 8
  205 20 20
  207 8 8
  208 8 8
  209 63 63
  210 12 12
  212 27 27
  219 8 8
  220 12 12
  240 8 8
  250 12 12
//