ACCESSION: MSBNK-Waters-WA001250
RECORD_TITLE: Methylphenidate; LC-ESI-Q; MS; POS; 60 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 60 V

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

PK$SPLASH: splash10-00b9-0910000000-47fa59842a20d60f0274
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  103 8 8
  105 20 20
  106 59 59
  115 478 478
  116 47 47
  117 55 55
  119 12 12
  121 133 133
  125 20 20
  128 31 31
  129 999 999
  130 71 71
  131 59 59
  132 39 39
  142 90 90
  143 24 24
  144 12 12
  145 20 20
  146 215 215
  149 8 8
  155 8 8
  156 20 20
  157 133 133
  158 16 16
  167 8 8
  168 8 8
  174 768 768
  175 82 82
  184 20 20
  202 24 24
  221 8 8
  234 396 396
  235 51 51
//