MassBank Record: MSBNK-Waters-WA000058
ACCESSION: MSBNK-Waters-WA000058
RECORD_TITLE: Clomeprop; LC-ESI-QQ; MS2; CE:30 V; [M+H]+
DATE: 2016.01.19 (Created 2007.08.01, modified 2011.05.06)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC
CH$NAME: Clomeprop
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C16H15Cl2NO2
CH$EXACT_MASS: 323.04798
CH$SMILES: O=C(Nc(c2)cccc2)C(C)Oc(c1)c(Cl)c(C)c(Cl)c1
CH$IUPAC: InChI=1S/C16H15Cl2NO2/c1-10-13(17)8-9-14(15(10)18)21-11(2)16(20)19-12-6-4-3-5-7-12/h3-9,11H,1-2H3,(H,19,20)
CH$LINK: CAS
84496-56-0
CH$LINK: INCHIKEY
BDQWWOHKFDSADC-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID0058198
AC$INSTRUMENT: QuattroPremier XE, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 324
MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5
PK$SPLASH: splash10-05fu-2900000000-4a13d270ad26ffcef58d
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
55 12 12
57 20 20
65 8 8
72 8 8
77 31 31
79 24 24
91 184 184
93 404 404
94 43 43
103 176 176
105 607 607
106 67 67
117 24 24
120 999 999
121 27 27
130 16 16
132 47 47
133 12 12
139 118 118
140 16 16
148 407 407
149 71 71
159 24 24
166 16 16
168 106 106
169 8 8
175 47 47
203 106 106
//