ACCESSION: MSBNK-Waters-WA000120
RECORD_TITLE: Pyriftalid; LC-ESI-QQ; MS2; CE:40 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 40 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$SPLASH: splash10-0f8l-7900000000-ba07710ccc87102a7d05
PK$NUM_PEAK: 96
PK$PEAK: m/z int. rel.int.
  53 35 35
  54 94 94
  57 43 43
  58 102 102
  65 16 16
  67 71 71
  68 376 376
  71 474 474
  72 16 16
  74 16 16
  77 39 39
  79 114 114
  81 223 223
  82 999 999
  84 8 8
  85 51 51
  89 24 24
  90 325 325
  92 533 533
  94 51 51
  96 12 12
  99 106 106
  102 294 294
  103 63 63
  105 8 8
  106 20 20
  109 172 172
  110 8 8
  114 24 24
  115 59 59
  117 133 133
  119 12 12
  122 184 184
  125 168 168
  126 12 12
  128 39 39
  129 51 51
  131 8 8
  133 94 94
  134 243 243
  136 16 16
  139 831 831
  140 63 63
  142 110 110
  144 27 27
  145 12 12
  147 47 47
  149 20 20
  151 345 345
  152 110 110
  154 24 24
  157 114 114
  159 31 31
  161 200 200
  162 94 94
  165 31 31
  166 8 8
  168 55 55
  170 31 31
  172 63 63
  174 110 110
  176 39 39
  177 8 8
  179 372 372
  180 12 12
  182 8 8
  183 12 12
  185 43 43
  186 16 16
  187 55 55
  190 35 35
  192 35 35
  194 12 12
  196 157 157
  198 31 31
  200 43 43
  202 43 43
  203 8 8
  210 27 27
  211 16 16
  212 59 59
  215 24 24
  217 8 8
  220 8 8
  226 16 16
  228 20 20
  230 55 55
  237 8 8
  241 35 35
  242 8 8
  253 8 8
  257 24 24
  259 8 8
  269 16 16
  273 16 16
  275 12 12
//