MassBank Record: MSBNK-Waters-WA002782
ACCESSION: MSBNK-Waters-WA002782
RECORD_TITLE: Coumatetralyl; LC-ESI-Q; MS; POS; 30 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2011.05.06)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC
CH$NAME: Coumatetralyl
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C19H16O3
CH$EXACT_MASS: 292.10994
CH$SMILES: c(c4)cc(C3)c(c4)C(CC3)C(C(=O)1)=C(O)c(c2)c(ccc2)O1
CH$IUPAC: InChI=1S/C19H16O3/c20-18-15-9-3-4-11-16(15)22-19(21)17(18)14-10-5-7-12-6-1-2-8-13(12)14/h1-4,6,8-9,11,14,20H,5,7,10H2
CH$LINK: CAS
5836-29-3
CH$LINK: INCHIKEY
ULSLJYXHZDTLQK-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID8041799
AC$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$CHROMATOGRAPHY: RETENTION_TIME 18.600 min
AC$CHROMATOGRAPHY: COLUMN_NAME 2.1 mm id - 3. 5{mu}m XTerra C18MS
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 35 C
AC$CHROMATOGRAPHY: SAMPLING_CONE 30 V
MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5
PK$SPLASH: splash10-0006-0290000000-bc7ee50e717120a3f3dc
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
104 8 8
106 24 24
131 82 82
132 8 8
147 8 8
163 31 31
175 141 141
176 16 16
179 24 24
215 12 12
293 999 999
294 215 215
295 24 24
305 43 43
315 16 16
324 8 8
331 20 20
334 8 8
//
system version 2.2.6-SNAPSHOT