MassBank Record: MSBNK-Waters-WA001915
ACCESSION: MSBNK-Waters-WA001915
RECORD_TITLE: Meclofenoxate; LC-ESI-Q; MS; POS; 75 V, 90 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 75 V, 90 V
MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5
PK$SPLASH: splash10-03xu-0900000000-ab1ff0aa30461e9de023
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
101 43 43
103 16 16
105 513 513
106 176 176
107 74 74
108 24 24
109 8 8
111 850 850
112 27 27
113 917 917
114 55 55
115 215 215
116 102 102
117 16 16
118 999 999
119 149 149
120 27 27
121 43 43
122 20 20
123 8 8
124 12 12
127 12 12
129 494 494
131 227 227
132 16 16
133 286 286
134 180 180
135 12 12
136 8 8
139 474 474
140 35 35
141 995 995
142 67 67
143 278 278
145 16 16
147 12 12
152 376 376
153 24 24
154 106 106
155 16 16
160 8 8
170 8 8
178 51 51
179 8 8
182 24 24
240 20 20
258 47 47
260 8 8
//