ACCESSION: MSBNK-Univ_Toyama-TY000180
RECORD_TITLE: Cholic acid; LC-ESI-ITTOF; MS; [M+NH3+H]+
DATE: 2016.01.19 (Created 2010.10.14, modified 2011.05.06)
AUTHORS: Toshimitsu HAYASHI, Ken TANAKA
LICENSE: CC BY-SA
CH$NAME: Cholic acid
CH$NAME: (3alpha,5beta,7alpha,12alpha)-3,7,12-Trihydroxy-cholan-24-oic acid
CH$NAME: 3alpha,7alpha,12alpha-Trihydroxy-5beta-cholanic acid
CH$NAME: 17beta-[1-Methyl-3-carboxypropyl]etiocholane-3alpha,7alpha,12alpha-triol
CH$NAME: 3alpha,7alpha,12alpha-Trihydroxy-5beta-cholan-24-oic acid
CH$NAME: 3alpha,7alpha,12alpha-Trihydroxy-5beta-cholanoic acid
CH$NAME: 3alpha,7alpha,12alpha-Trihydroxy-beta-cholanic acid
CH$NAME: 3alpha,7alpha,12alpha-Trihydroxycholanic acid
CH$NAME: 5beta-Cholanic acid-3alpha,7alpha,12alpha-triol
CH$NAME: 5beta-Cholic acid
CH$NAME: Cholalic acid
CH$NAME: Cholalin
CH$NAME: Colalin
CH$COMPOUND_CLASS: Natural Product; Steroid
CH$FORMULA: C24H40O5
CH$EXACT_MASS: 408.28757
CH$SMILES: OC(=O)CC[C@@H](C)[C@@H](C4)[C@](C)([C@@H](O)3)[C@@H](C4)[C@H]([C@H](O)1)[C@H](C3)[C@](C)(C2)[C@@H](C[C@H](O)C2)C1
CH$IUPAC: InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1
CH$LINK: CAS
81-25-4
CH$LINK: INCHIKEY
BHQCQFFYRZLCQQ-OELDTZBJSA-N
CH$LINK: COMPTOX
DTXSID6040660
AC$INSTRUMENT: LCMS-IT-TOF
AC$INSTRUMENT_TYPE: LC-ESI-ITTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: CDL_TEMPERATURE 200 C
AC$MASS_SPECTROMETRY: INTERFACE_VOLTAGE +4.50 kV
AC$MASS_SPECTROMETRY: SCANNING 0.1 sec/scan (m/z = 200-2000)
AC$CHROMATOGRAPHY: COLUMN_NAME Waters Atlantis T3 (2.1 x 150 mm, 5 um)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 10 % B to 100 % B/40 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.2 ml/min
AC$CHROMATOGRAPHY: RETENTION_TIME 16.020000 min
AC$CHROMATOGRAPHY: SOLVENT A 5 mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B CH3CN
MS$FOCUSED_ION: BASE_PEAK 817.586300
PK$SPLASH: splash10-017r-0001300090-78c39360c33d484b69ce
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
255.216600 883033.000000 10
271.717200 566294.000000 6
273.192300 1135638.000000 13
295.253600 624258.000000 7
311.826900 473238.000000 5
319.235000 3166367.000000 35
337.235200 1340970.000000 15
355.258000 22883093.000000 253
356.254900 5936026.000000 66
357.253200 811415.000000 9
357.798300 1332317.000000 15
373.267100 16786134.000000 186
373.619900 817072.000000 9
374.270300 5966666.000000 66
391.284100 6282306.000000 69
392.273200 978092.000000 11
426.327200 84547894.000000 935
426.505800 1330969.000000 15
426.684400 2152368.000000 24
426.962400 1429184.000000 16
427.319900 25121672.000000 278
428.313700 3901803.000000 43
429.328500 2881278.000000 32
447.252900 673091.000000 7
766.877500 473238.000000 5
767.356600 673091.000000 7
781.557000 473238.000000 5
799.578900 4318797.000000 48
817.586300 90372016.000000 999
818.163500 1922673.000000 21
818.575800 38444931.000000 425
819.593400 13867726.000000 153
820.584100 1498781.000000 17
821.603000 1186953.000000 13
834.600100 85997505.000000 951
834.877700 1751811.000000 19
835.183200 2001330.000000 22
835.599800 54267708.000000 600
835.877600 1167909.000000 13
836.127700 1269210.000000 14
836.600200 17921968.000000 198
837.628900 3334675.000000 37
838.630400 1384323.000000 15
839.549000 10971783.000000 121
840.579600 4923498.000000 54
841.582900 1270185.000000 14
842.503100 526593.000000 6
855.523300 2582341.000000 29
856.535500 2443928.000000 27
951.593300 669527.000000 7
//
