MassBank Record: MSBNK-Waters-WA002118
ACCESSION: MSBNK-Waters-WA002118
RECORD_TITLE: Demexiptiline; 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$NAME: Demexiptiline
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C18H18N2O
CH$EXACT_MASS: 278.14191
CH$SMILES: CNCCON=C(c21)c(c3)c(ccc3)C=Cc(cccc2)1
CH$IUPAC: InChI=1S/C18H18N2O/c1-19-12-13-21-20-18-16-8-4-2-6-14(16)10-11-15-7-3-5-9-17(15)18/h2-11,19H,12-13H2,1H3
CH$LINK: CAS
24701-51-7
CH$LINK: INCHIKEY
SEDQWOMFMIJKCU-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID40179441
AC$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$CHROMATOGRAPHY: RETENTION_TIME 13.960 min
AC$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: splash10-0ufr-0890000000-a9d45c85649111279de4
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
101 20 20
118 43 43
129 12 12
150 20 20
151 141 141
152 67 67
165 12 12
169 59 59
175 20 20
176 717 717
177 337 337
178 153 153
179 35 35
192 90 90
193 24 24
201 59 59
202 125 125
203 999 999
204 466 466
205 51 51
216 16 16
217 16 16
220 43 43
243 20 20
//