MassBank Record: MSBNK-Waters-WA001916
ACCESSION: MSBNK-Waters-WA001916
RECORD_TITLE: Meclofenoxate; LC-ESI-Q; MS; POS; 60 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2012.05.21)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC
CH$NAME: Meclofenoxate
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C12H16ClNO3
CH$EXACT_MASS: 257.08187
CH$SMILES: CN(C)CCOC(=O)COc(c1)ccc(Cl)c1
CH$IUPAC: InChI=1S/C12H16ClNO3/c1-14(2)7-8-16-12(15)9-17-11-5-3-10(13)4-6-11/h3-6H,7-9H2,1-2H3
CH$LINK: CAS
51-68-3
CH$LINK: INCHIKEY
XZTYGFHCIAKPGJ-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID9046940
AC$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$CHROMATOGRAPHY: RETENTION_TIME 12.780 min
AC$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: splash10-0006-0900000000-373a1d6d3fd261bd9ba6
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
101 8 8
102 20 20
105 125 125
106 20 20
107 59 59
108 16 16
111 114 114
113 498 498
114 16 16
115 114 114
116 27 27
118 180 180
119 55 55
120 12 12
121 8 8
123 8 8
127 20 20
129 82 82
131 78 78
132 24 24
133 196 196
134 94 94
139 63 63
141 999 999
142 71 71
143 325 325
144 16 16
145 12 12
147 8 8
149 16 16
152 47 47
154 12 12
155 27 27
157 8 8
169 24 24
177 12 12
178 282 282
179 31 31
182 20 20
213 71 71
214 12 12
215 20 20
258 27 27
//