MassBank Record: WA000947



 Buprenorphine; LC-ESI-Q; MS; POS; 15 V, 45 V 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: WA000947
RECORD_TITLE: Buprenorphine; LC-ESI-Q; MS; POS; 15 V, 45 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2011.05.06)
AUTHORS: Nihon Waters K.K.
LICENSE: Copyright 2007-2011 Nihon Waters K.K.

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$LINK: CAS 52485-79-7
AC$INSTRUMENT: ZQ, Waters AC$INSTRUMENT_TYPE: LC-ESI-Q AC$CHROMATOGRAPHY: RETENTION_TIME 13.530 min AC$MASS_SPECTROMETRY: MS_TYPE MS AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$CHROMATOGRAPHY: COLUMN_NAME 2.1 mm id - 3. 5{mu}m XTerra C18MS AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 35 C AC$MASS_SPECTROMETRY: IONIZATION ESI AC$CHROMATOGRAPHY: SAMPLING_CONE 15 V, 45 V
MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5
PK$SPLASH: splash10-014i-0000900000-5bf28f43ff772b7144cf PK$NUM_PEAK: 8 PK$PEAK: m/z int. rel.int. 450 31 31 451 8 8 466 24 24 468 999 999 469 243 243 470 35 35 482 8 8 500 16 16 //