ACCESSION: MSBNK-Waters-WA001115
RECORD_TITLE: Canrenoic acid; LC-ESI-Q; MS; POS; 75 V, 90 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 75 V, 90 V

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

PK$SPLASH: splash10-0a4i-0910000000-5b5dd71a2bc68ec3e654
PK$NUM_PEAK: 148
PK$PEAK: m/z int. rel.int.
  101 20 20
  105 552 552
  107 999 999
  108 27 27
  109 231 231
  111 313 313
  112 8 8
  113 24 24
  115 8 8
  117 78 78
  119 486 486
  120 8 8
  121 364 364
  122 16 16
  123 188 188
  124 12 12
  125 47 47
  127 12 12
  128 12 12
  129 82 82
  131 329 329
  132 31 31
  133 357 357
  134 24 24
  135 200 200
  136 12 12
  137 59 59
  138 12 12
  139 8 8
  141 39 39
  142 20 20
  143 357 357
  144 20 20
  145 662 662
  146 55 55
  147 266 266
  149 149 149
  150 16 16
  151 8 8
  153 12 12
  154 16 16
  155 94 94
  156 8 8
  157 200 200
  158 31 31
  159 290 290
  160 8 8
  161 325 325
  162 20 20
  163 165 165
  164 24 24
  165 35 35
  167 31 31
  169 290 290
  170 24 24
  171 149 149
  173 419 419
  174 27 27
  175 165 165
  176 24 24
  177 82 82
  179 55 55
  180 12 12
  181 67 67
  183 125 125
  184 12 12
  185 149 149
  186 12 12
  187 231 231
  188 16 16
  189 31 31
  191 20 20
  193 24 24
  194 8 8
  195 74 74
  196 8 8
  197 74 74
  198 12 12
  199 129 129
  200 16 16
  201 51 51
  202 8 8
  203 12 12
  205 243 243
  206 31 31
  207 31 31
  208 8 8
  209 82 82
  210 55 55
  211 27 27
  213 63 63
  214 12 12
  215 35 35
  216 24 24
  217 16 16
  219 16 16
  221 43 43
  223 90 90
  225 74 74
  226 8 8
  227 59 59
  228 24 24
  229 8 8
  231 12 12
  232 8 8
  233 8 8
  234 8 8
  235 35 35
  237 24 24
  239 27 27
  241 31 31
  243 74 74
  244 12 12
  245 20 20
  247 20 20
  249 20 20
  250 8 8
  251 8 8
  253 27 27
  257 8 8
  259 16 16
  261 20 20
  263 39 39
  265 47 47
  266 12 12
  267 16 16
  268 24 24
  277 24 24
  279 16 16
  281 47 47
  283 47 47
  287 16 16
  295 12 12
  297 8 8
  305 47 47
  306 8 8
  323 74 74
  324 8 8
  341 153 153
  342 24 24
  359 525 525
  360 118 118
  361 8 8
  376 8 8
  381 8 8
  397 39 39
  400 16 16
  422 12 12
//