ACCESSION: MSBNK-Waters-WA001401
RECORD_TITLE: Methyldopa; 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$NAME: Methyldopa
CH$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 75 V, 90 V

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

PK$SPLASH: splash10-0udi-0900000000-532a58b971a9cd7a8c8f
PK$NUM_PEAK: 70
PK$PEAK: m/z int. rel.int.
  100 24 24
  103 999 999
  104 121 121
  105 176 176
  106 90 90
  107 8 8
  108 20 20
  109 24 24
  110 125 125
  111 345 345
  114 67 67
  116 31 31
  117 145 145
  118 208 208
  119 8 8
  120 51 51
  121 90 90
  122 106 106
  123 145 145
  124 27 27
  125 27 27
  126 67 67
  127 16 16
  129 8 8
  130 86 86
  131 106 106
  132 39 39
  133 31 31
  134 125 125
  135 31 31
  136 27 27
  137 12 12
  139 24 24
  143 24 24
  144 16 16
  145 16 16
  146 8 8
  148 20 20
  149 12 12
  150 24 24
  151 20 20
  153 12 12
  155 12 12
  160 8 8
  161 8 8
  162 24 24
  163 8 8
  166 8 8
  167 12 12
  173 35 35
  179 16 16
  193 39 39
  194 27 27
  198 20 20
  202 8 8
  208 39 39
  212 20 20
  213 35 35
  218 12 12
  219 8 8
  220 27 27
  226 12 12
  231 8 8
  234 8 8
  238 20 20
  239 8 8
  240 27 27
  241 12 12
  245 24 24
  250 20 20
//