MassBank Record: MSBNK-Waters-WA002417
ACCESSION: MSBNK-Waters-WA002417
RECORD_TITLE: Yohimbine; LC-ESI-Q; MS; POS; 75 V, 90 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2011.05.06)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC
CH$NAME: Yohimbine
CH$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 75 V, 90 V
MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5
PK$SPLASH: splash10-0006-0900000000-f7c16881b678fa9d78b3
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
105 24 24
106 47 47
107 24 24
108 12 12
109 12 12
115 20 20
117 180 180
118 27 27
119 16 16
120 20 20
127 20 20
128 12 12
129 12 12
130 43 43
131 16 16
132 27 27
134 98 98
135 16 16
143 39 39
144 999 999
145 125 125
146 31 31
148 12 12
156 12 12
158 31 31
160 12 12
162 39 39
168 12 12
180 27 27
192 12 12
194 31 31
206 12 12
212 74 74
213 12 12
224 43 43
355 20 20
//