ACCESSION: MSBNK-Waters-WA001117
RECORD_TITLE: Canrenoic acid; LC-ESI-Q; MS; POS; 45 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 45 V

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

PK$SPLASH: splash10-0a4i-0229000000-7180fbe3dc27a4ceac12
PK$NUM_PEAK: 62
PK$PEAK: m/z int. rel.int.
  105 8 8
  107 12 12
  109 12 12
  111 16 16
  119 12 12
  121 12 12
  123 8 8
  133 8 8
  135 8 8
  137 8 8
  143 8 8
  145 20 20
  147 16 16
  149 8 8
  155 8 8
  157 16 16
  159 20 20
  161 39 39
  163 20 20
  165 8 8
  169 20 20
  171 16 16
  173 39 39
  179 12 12
  181 8 8
  185 8 8
  187 43 43
  197 8 8
  199 20 20
  205 114 114
  206 16 16
  209 12 12
  213 16 16
  215 8 8
  223 43 43
  225 16 16
  227 20 20
  231 8 8
  235 8 8
  241 12 12
  243 27 27
  245 12 12
  259 8 8
  263 12 12
  265 20 20
  277 8 8
  279 8 8
  281 12 12
  283 31 31
  287 8 8
  295 12 12
  305 47 47
  306 8 8
  323 86 86
  324 16 16
  341 239 239
  342 39 39
  359 999 999
  360 188 188
  361 20 20
  397 8 8
  400 20 20
//