ACCESSION: MSBNK-Waters-WA001249
RECORD_TITLE: Methylphenidate; LC-ESI-Q; MS; POS; 75 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2012.05.21)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC

CH$NAME: Methylphenidate
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₄H₁₉NO₂
CH$EXACT_MASS: 233.14158
CH$SMILES: COC(=O)C(C(C2)NCCC2)c(c1)cccc1
CH$IUPAC: InChI=1S/C14H19NO2/c1-17-14(16)13(11-7-3-2-4-8-11)12-9-5-6-10-15-12/h2-4,7-8,12-13,15H,5-6,9-10H2,1H3
CH$LINK: CAS 113-45-1
CH$LINK: INCHIKEY DUGOZIWVEXMGBE-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID5023299

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 11.900 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

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

PK$SPLASH: splash10-00or-0900000000-867de87f25c8fdf173b5
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  103 51 51
  104 27 27
  105 98 98
  106 27 27
  115 740 740
  116 82 82
  117 161 161
  118 47 47
  119 20 20
  121 172 172
  122 8 8
  125 16 16
  127 12 12
  128 313 313
  129 999 999
  130 82 82
  131 67 67
  132 27 27
  141 59 59
  142 137 137
  143 24 24
  144 20 20
  145 43 43
  146 98 98
  147 12 12
  152 8 8
  155 43 43
  156 24 24
  157 35 35
  159 8 8
  172 8 8
  174 172 172
  175 24 24
  213 8 8
  234 90 90
  235 16 16
//