ACCESSION: MSBNK-Waters-WA001103
RECORD_TITLE: Norbuprenorphine; 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$NAME: Norbuprenorphine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₅H₃₅NO₄
CH$EXACT_MASS: 413.25661
CH$SMILES: C(C526)CNC(C436)([H])Cc(c15)ccc(c(OC(C(CC4)(C(C(C)(O)C(C)(C)C)(C3)[H])OC)2[H])1)O
CH$IUPAC: InChI=1S/C25H35NO4/c1-21(2,3)22(4,28)16-13-23-8-9-25(16,29-5)20-24(23)10-11-26-17(23)12-14-6-7-15(27)19(30-20)18(14)24/h6-7,16-17,20,26-28H,8-13H2,1-5H3/t16-,17-,20-,22+,23-,24+,25-/m1/s1
CH$LINK: CAS 78715-23-8
CH$LINK: INCHIKEY YOYLLRBMGQRFTN-IOMBULRVSA-N
CH$LINK: COMPTOX DTXSID60891436

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 12.200 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$SPLASH: splash10-03di-0000900000-093d2b22decd92996484
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  101 20 20
  123 12 12
  187 12 12
  199 8 8
  202 8 8
  211 12 12
  237 8 8
  239 8 8
  241 8 8
  243 12 12
  265 12 12
  269 8 8
  283 8 8
  297 8 8
  312 16 16
  326 12 12
  340 20 20
  364 16 16
  382 12 12
  396 35 35
  397 8 8
  414 999 999
  415 192 192
  416 24 24
  455 8 8
//