ACCESSION: MSBNK-Waters-WA001119
RECORD_TITLE: Canrenoic acid; LC-ESI-Q; MS; NEG; 30 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 NEGATIVE
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 30 V

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

PK$SPLASH: splash10-0a4i-0009000000-38bcaf55eb723da9f3e9
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  137 20 20
  311 8 8
  357 999 999
  358 243 243
  359 16 16
  393 8 8
//