ACCESSION: MSBNK-Waters-WA000945
RECORD_TITLE: Buprenorphine; LC-ESI-Q; MS; POS; 75 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2011.05.06)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC

CH$NAME: Buprenorphine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₉H₄₁NO₄
CH$EXACT_MASS: 467.30356
CH$SMILES: C(C(C)(C)C)(C)(O)C(C(OC)16)CC(C473)(C(Cc(c5)c4c(OC67)c(O)c5)N(CC3)CC(C2)C2)CC1
CH$IUPAC: InChI=1S/C29H41NO4/c1-25(2,3)26(4,32)20-15-27-10-11-29(20,33-5)24-28(27)12-13-30(16-17-6-7-17)21(27)14-18-8-9-19(31)23(34-24)22(18)28/h8-9,17,20-21,24,31-32H,6-7,10-16H2,1-5H3/t20-,21-,24-,26+,27-,28+,29-/m1/s1
CH$LINK: CAS 52485-79-7
CH$LINK: INCHIKEY RMRJXGBAOAMLHD-IHFGGWKQSA-N
CH$LINK: COMPTOX DTXSID2022705

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 13.530 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 75 V

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

PK$SPLASH: splash10-014i-0111900000-f832fe81f4da0d1c6cde
PK$NUM_PEAK: 58
PK$PEAK: m/z int. rel.int.
  101 67 67
  109 8 8
  111 8 8
  112 8 8
  123 16 16
  135 8 8
  137 8 8
  161 8 8
  173 8 8
  185 8 8
  187 24 24
  199 8 8
  202 8 8
  211 16 16
  213 8 8
  216 8 8
  223 12 12
  225 12 12
  227 8 8
  237 12 12
  239 12 12
  241 12 12
  243 24 24
  244 8 8
  251 8 8
  253 8 8
  255 8 8
  256 8 8
  265 12 12
  267 12 12
  268 12 12
  269 8 8
  281 8 8
  297 8 8
  312 8 8
  324 8 8
  326 8 8
  338 12 12
  339 8 8
  340 8 8
  364 8 8
  366 8 8
  367 8 8
  368 12 12
  370 12 12
  396 59 59
  397 12 12
  411 8 8
  414 71 71
  415 12 12
  418 8 8
  426 8 8
  450 20 20
  451 8 8
  466 8 8
  468 999 999
  469 239 239
  470 35 35
//