MassBank Record: MSBNK-Waters-WA002778
ACCESSION: MSBNK-Waters-WA002778
RECORD_TITLE: Coumatetralyl; 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$NAME: Coumatetralyl
CH$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 90 V
MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5
PK$SPLASH: splash10-0avi-0900000000-0ac16752bbf6250424c7
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
100 8 8
102 39 39
103 176 176
104 16 16
105 114 114
106 90 90
107 999 999
108 74 74
109 47 47
110 16 16
111 43 43
113 8 8
115 180 180
116 90 90
118 725 725
119 71 71
121 940 940
122 82 82
126 8 8
127 24 24
128 141 141
129 51 51
131 47 47
132 20 20
134 78 78
135 8 8
144 12 12
145 12 12
146 12 12
147 24 24
151 8 8
152 20 20
153 12 12
163 16 16
164 16 16
165 8 8
168 8 8
171 8 8
175 129 129
176 12 12
178 12 12
180 8 8
182 8 8
187 8 8
189 8 8
198 8 8
213 8 8
216 16 16
218 8 8
287 8 8
293 12 12
//