MassBank Record: MSBNK-Waters-WA001692
ACCESSION: MSBNK-Waters-WA001692
RECORD_TITLE: Dextromoramide; LC-ESI-Q; MS; POS; 90 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2011.05.06)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC
CH$NAME: Dextromoramide
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C25H32N2O2
CH$EXACT_MASS: 392.24638
CH$SMILES: C(c(c4)cccc4)(c(c3)cccc3)(C(=O)N(C2)CCC2)C([H])(C)CN(C1)CCOC1
CH$IUPAC: InChI=1S/C25H32N2O2/c1-21(20-26-16-18-29-19-17-26)25(22-10-4-2-5-11-22,23-12-6-3-7-13-23)24(28)27-14-8-9-15-27/h2-7,10-13,21H,8-9,14-20H2,1H3/t21-/m1/s1
CH$LINK: CAS
357-56-2
CH$LINK: INCHIKEY
INUNXTSAACVKJS-OAQYLSRUSA-N
CH$LINK: COMPTOX
DTXSID8022909
AC$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$CHROMATOGRAPHY: RETENTION_TIME 15.070 min
AC$CHROMATOGRAPHY: COLUMN_NAME 2.1 mm id - 3. 5{mu}m XTerra C18MS
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 35 C
AC$CHROMATOGRAPHY: SAMPLING_CONE 90 V
MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5
PK$SPLASH: splash10-000i-0590000000-800f39f227b154d67205
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
100 31 31
104 12 12
105 43 43
118 8 8
128 8 8
129 59 59
130 8 8
131 12 12
132 12 12
152 39 39
160 110 110
161 12 12
165 39 39
166 16 16
167 243 243
168 31 31
178 12 12
179 8 8
182 12 12
194 12 12
214 8 8
236 999 999
237 184 184
238 16 16
262 16 16
264 24 24
266 12 12
306 59 59
307 12 12
//
system version 2.2.6-SNAPSHOT