MassBank Record: MSBNK-Waters-WA002418
ACCESSION: MSBNK-Waters-WA002418
RECORD_TITLE: Yohimbine; 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$NAME: Yohimbine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C21H26N2O3
CH$EXACT_MASS: 354.19434
CH$SMILES: COC(=O)[C@H]1[C@H](CC[C@@H]2[C@@H]1C[C@H]3C4=C(CCN3C2)C5=CC=CC=C5N4)O
CH$IUPAC: InChI=1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3/t12-,15-,17-,18-,19+/m0/s1
CH$LINK: CAS
146-48-5
CH$LINK: INCHIKEY
BLGXFZZNTVWLAY-SCYLSFHTSA-N
CH$LINK: COMPTOX
DTXSID9040130
AC$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$CHROMATOGRAPHY: RETENTION_TIME 12.860 min
AC$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: splash10-0006-0920000000-be873ad4340f382d285a
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
106 16 16
117 51 51
130 20 20
132 12 12
134 63 63
144 999 999
145 118 118
146 20 20
158 24 24
160 12 12
162 35 35
180 31 31
192 12 12
194 39 39
212 227 227
213 27 27
224 94 94
225 16 16
353 12 12
355 90 90
356 20 20
//
system version 2.2.6-SNAPSHOT