ACCESSION: MSBNK-Waters-WA001121
RECORD_TITLE: Pholcodine; LC-ESI-Q; MS; POS; 60 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2011.05.06)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC

CH$NAME: Pholcodine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₃H₃₀N₂O₄
CH$EXACT_MASS: 398.22056
CH$SMILES: O(C6)CCN(C6)CCOc(c5)c(O4)c(c(c5)1)C(C2)(C34)C([H])(C=CC(O)3)C(N(C)C2)C1
CH$IUPAC: InChI=1S/C23H30N2O4/c1-24-7-6-23-16-3-4-18(26)22(23)29-21-19(5-2-15(20(21)23)14-17(16)24)28-13-10-25-8-11-27-12-9-25/h2-5,16-18,22,26H,6-14H2,1H3/t16-,17+,18-,22-,23-/m0/s1
CH$LINK: CAS 509-67-1
CH$LINK: INCHIKEY GPFAJKDEDBRFOS-FKQDBXSBSA-N
CH$LINK: COMPTOX DTXSID70198923

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 2.600 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$SPLASH: splash10-01ot-0519100000-e71c5fe58797b0208db9
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  100 31 31
  112 24 24
  114 646 646
  115 24 24
  130 16 16
  153 8 8
  162 8 8
  171 8 8
  180 12 12
  181 12 12
  182 8 8
  183 8 8
  198 12 12
  200 63 63
  216 8 8
  221 51 51
  237 8 8
  240 20 20
  252 8 8
  267 8 8
  268 24 24
  270 8 8
  285 12 12
  286 12 12
  312 8 8
  342 8 8
  381 231 231
  382 55 55
  383 8 8
  397 8 8
  399 999 999
  400 219 219
  401 27 27
  417 8 8
  421 12 12
//