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
  192 63 63
  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
//