MassBank Record: MSBNK-Waters-WA000605
ACCESSION: MSBNK-Waters-WA000605
RECORD_TITLE: Verapamil; 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$NAME: Verapamil
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C27H38N2O4
CH$EXACT_MASS: 454.28316
CH$SMILES: c(c2OC)(OC)ccc(c2)C(CCCN(C)CCc(c1)cc(OC)c(OC)c1)(C(C)C)C#N
CH$IUPAC: InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3
CH$LINK: CAS
52-53-9
CH$LINK: INCHIKEY
SGTNSNPWRIOYBX-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID9041152
AC$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$CHROMATOGRAPHY: RETENTION_TIME 14.740 min
AC$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: splash10-014i-0901300000-dad528f875c57e068e5a
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
105 12 12
122 8 8
133 12 12
135 8 8
150 82 82
151 20 20
165 999 999
166 90 90
167 8 8
177 12 12
212 8 8
260 51 51
261 24 24
303 200 200
304 35 35
455 360 360
456 78 78
457 12 12
477 8 8
//
system version 2.2.6-SNAPSHOT