MassBank Record: MSBNK-Waters-WA000119
ACCESSION: MSBNK-Waters-WA000119
RECORD_TITLE: Pyriftalid; 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$NAME: Pyriftalid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C15H14N2O4S
CH$EXACT_MASS: 318.06743
CH$SMILES: COc(c3)nc(nc(OC)3)Sc(c2)c(C(=O)1)c(cc2)C(C)O1
CH$IUPAC: InChI=1S/C15H14N2O4S/c1-8-9-5-4-6-10(13(9)14(18)21-8)22-15-16-11(19-2)7-12(17-15)20-3/h4-8H,1-3H3
CH$LINK: CAS
135186-78-6
CH$LINK: INCHIKEY
RRKHIAYNPVQKEF-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID5057961
AC$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 318.9
MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5
PK$SPLASH: splash10-0079-1930000000-d035d2bf7d92eac85450
PK$NUM_PEAK: 83
PK$PEAK: m/z int. rel.int.
54 8 8
57 8 8
58 20 20
68 55 55
71 145 145
81 43 43
82 180 180
85 16 16
90 35 35
93 43 43
95 8 8
99 67 67
102 24 24
103 8 8
109 35 35
114 16 16
116 27 27
118 12 12
122 16 16
125 114 114
126 8 8
129 12 12
131 8 8
133 12 12
134 125 125
136 8 8
139 999 999
140 51 51
142 47 47
144 8 8
147 31 31
149 12 12
151 94 94
152 31 31
157 239 239
159 12 12
161 110 110
163 188 188
166 12 12
168 20 20
171 31 31
174 137 137
176 59 59
179 470 470
180 12 12
184 16 16
186 31 31
188 51 51
190 20 20
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194 8 8
196 74 74
198 20 20
200 35 35
202 114 114
203 8 8
205 8 8
210 39 39
211 16 16
213 47 47
214 8 8
216 8 8
220 188 188
225 24 24
228 31 31
230 55 55
232 8 8
237 20 20
241 71 71
243 24 24
245 8 8
249 20 20
255 16 16
258 47 47
260 20 20
269 168 168
270 8 8
273 129 129
275 35 35
287 39 39
291 8 8
301 78 78
319 106 106
//