ACCESSION: MSBNK-Waters-WA000763
RECORD_TITLE: Naltrexone; 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$NAME: Naltrexone
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₀H₂₃NO₄
CH$EXACT_MASS: 341.16271
CH$SMILES: Oc(c6)c(O5)c(c(c6)3)C(C1)(C45)C(O)(CCC(=O)4)C(C3)N(CC(C2)C2)C1
CH$IUPAC: InChI=1S/C20H23NO4/c22-13-4-3-12-9-15-20(24)6-5-14(23)18-19(20,16(12)17(13)25-18)7-8-21(15)10-11-1-2-11/h3-4,11,15,18,22,24H,1-2,5-10H2/t15-,18+,19+,20-/m1/s1
CH$LINK: CAS 16590-41-3
CH$LINK: INCHIKEY DQCKKXVULJGBQN-XFWGSAIBSA-N
CH$LINK: COMPTOX DTXSID4046313

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 11.200 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$SPLASH: splash10-00di-0059000000-aae171c16f66ee636e4b
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
  100 12 12
  110 16 16
  134 8 8
  148 8 8
  161 16 16
  162 8 8
  173 16 16
  180 8 8
  181 8 8
  185 12 12
  187 8 8
  198 8 8
  199 27 27
  200 8 8
  201 12 12
  202 8 8
  209 8 8
  211 12 12
  213 16 16
  214 8 8
  215 12 12
  226 8 8
  227 59 59
  228 47 47
  229 8 8
  236 8 8
  240 12 12
  241 8 8
  252 16 16
  253 8 8
  254 16 16
  255 8 8
  264 8 8
  267 188 188
  268 43 43
  269 8 8
  270 262 262
  271 35 35
  278 8 8
  282 180 180
  283 24 24
  296 12 12
  324 999 999
  325 172 172
  326 16 16
  342 415 415
  343 90 90
  344 8 8
  360 8 8
  364 12 12
  380 71 71
  382 12 12
//