ACCESSION: MSBNK-Waters-WA001116
RECORD_TITLE: Canrenoic acid; LC-ESI-Q; MS; POS; 60 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2012.10.22)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC

CH$NAME: Canrenoic acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₂H₃₀O₄
CH$EXACT_MASS: 358.21441
CH$SMILES: OC(=O)CCC(O)(C4)C(C)(C3)C([H])(C4)C([H])(C=1)C([H])(C3)C(C)(C2)C(=CC(=O)C2)C1
CH$IUPAC: InChI=1S/C22H30O4/c1-20-9-5-15(23)13-14(20)3-4-16-17(20)6-10-21(2)18(16)7-11-22(21,26)12-8-19(24)25/h3-4,13,16-18,26H,5-12H2,1-2H3,(H,24,25)/t16-,17+,18+,20+,21+,22-/m1/s1
CH$LINK: CAS 2181-04-6
CH$LINK: INCHIKEY PBKZPPIHUVSDNM-WNHSNXHDSA-N
CH$LINK: COMPTOX DTXSID5022726

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 15.200 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 60 V

MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5

PK$SPLASH: splash10-0a4i-0944000000-c96f49f899feae996918
PK$NUM_PEAK: 129
PK$PEAK: m/z int. rel.int.
  105 106 106
  107 282 282
  109 98 98
  111 172 172
  113 20 20
  115 12 12
  119 145 145
  121 176 176
  122 8 8
  123 98 98
  125 35 35
  127 8 8
  129 27 27
  131 86 86
  132 8 8
  133 106 106
  135 94 94
  137 27 27
  139 12 12
  141 12 12
  143 149 149
  145 286 286
  146 12 12
  147 133 133
  149 63 63
  151 12 12
  153 20 20
  155 55 55
  157 94 94
  159 180 180
  161 227 227
  162 12 12
  163 121 121
  165 31 31
  167 27 27
  169 180 180
  170 16 16
  171 90 90
  173 290 290
  174 16 16
  175 114 114
  177 63 63
  179 63 63
  181 51 51
  183 59 59
  184 8 8
  185 94 94
  187 239 239
  188 24 24
  189 27 27
  191 27 27
  193 20 20
  195 31 31
  197 47 47
  198 8 8
  199 129 129
  200 24 24
  201 27 27
  203 12 12
  205 435 435
  206 47 47
  207 27 27
  209 74 74
  210 27 27
  211 31 31
  213 63 63
  214 12 12
  215 43 43
  216 8 8
  217 20 20
  219 12 12
  221 39 39
  223 118 118
  225 90 90
  226 8 8
  227 102 102
  228 20 20
  229 8 8
  231 31 31
  232 8 8
  233 8 8
  235 39 39
  237 31 31
  239 20 20
  241 47 47
  243 114 114
  244 8 8
  245 47 47
  247 27 27
  249 31 31
  250 8 8
  251 8 8
  253 31 31
  255 8 8
  257 8 8
  259 24 24
  261 27 27
  263 59 59
  265 86 86
  266 16 16
  267 16 16
  268 27 27
  269 8 8
  277 31 31
  279 24 24
  281 47 47
  283 102 102
  284 12 12
  287 31 31
  295 43 43
  297 16 16
  299 8 8
  305 106 106
  306 24 24
  313 12 12
  323 157 157
  324 31 31
  341 353 353
  342 67 67
  343 8 8
  359 999 999
  360 200 200
  361 20 20
  376 12 12
  381 8 8
  397 20 20
  398 8 8
  400 20 20
  422 8 8
//