ACCESSION: MSBNK-Waters-WA001248
RECORD_TITLE: Methylphenidate; LC-ESI-Q; MS; POS; 90 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 90 V

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

PK$SPLASH: splash10-016r-0900000000-1e1def106e244df7ee0f
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  102 24 24
  103 118 118
  104 51 51
  105 176 176
  106 51 51
  111 8 8
  115 999 999
  116 157 157
  117 157 157
  118 137 137
  119 16 16
  121 63 63
  127 51 51
  128 729 729
  129 396 396
  130 71 71
  131 31 31
  132 43 43
  141 165 165
  142 86 86
  143 8 8
  144 8 8
  145 67 67
  146 35 35
  155 51 51
  156 12 12
  165 8 8
  168 8 8
  174 16 16
  234 141 141
  235 20 20
//