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MassBank Record: NU000648

3a,7a,17a-(OH)3-5b-cholanic acid; LC-ESI-TOF; MS; NEGATIVE; in source decay -90 V

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: NU000648
RECORD_TITLE: 3a,7a,17a-(OH)3-5b-cholanic acid; LC-ESI-TOF; MS; NEGATIVE; in source decay -90 V
DATE: 2018.02.21
AUTHORS: Takashi Iida, Department of Chemistry, College of Humanities and Sciences, Nihon University
LICENSE: CC BY
COPYRIGHT: Takashi Iida, Department of Chemistry, College of Humanities and Sciences, Nihon University
COMMENT: BA-110-90. In-source decay
COMMENT: 1 microL of the bile acid in MeOH solution was flow injected. Sampling interval was 1 Hz.
COMMENT: This record was created by the financial support of MEXT/JSPS KAKENHI Grant Number 17HP8021 (2017) to the MassBank database committee of the Mass Spectrometry Society of Japan.

CH$NAME: 3a,7a,17a-(OH)3-5b-cholanic acid
CH$NAME: 3a,7a,17a-Trihydroxy-5b-cholan-24-oic Acid
CH$COMPOUND_CLASS: Natural Product; Bile acids
CH$FORMULA: C24H40O5
CH$EXACT_MASS: 408.28757
CH$SMILES: C(C3(C)4)([H])(CC(O)CC4)CC(C(C3([H])2)(C(C1(C)CC2)([H])CCC1(O)C(C)CCC(O)=O)[H])O
CH$IUPAC: InChI=1S/C24H40O5/c1-14(4-5-20(27)28)24(29)11-8-18-21-17(7-10-23(18,24)3)22(2)9-6-16(25)12-15(22)13-19(21)26/h14-19,21,25-26,29H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17+,18+,19-,21-,22+,23+,24+/m1/s1
CH$LINK: CHEMSPIDER 4447245
CH$LINK: INCHIKEY JSIQROACCRQDKK-GUDITCNYSA-N
CH$LINK: LIPIDBANK BBA0698
CH$LINK: PUBCHEM CID:5284157

AC$INSTRUMENT: JMS-T100LP, JEOL
AC$INSTRUMENT_TYPE: LC-ESI-TOF
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ORIFICE_TEMPERATURE 80 C
AC$MASS_SPECTROMETRY: ORIFICE_VOLTAGE -90 V
AC$MASS_SPECTROMETRY: SCAN_RANGE_M/Z 100-1000

PK$SPLASH: splash10-03di-9034200000-9fa3aee975fcd37b6ad6
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  61.97 100 999
  68.98 9 92
  78.90 6 58
  79.94 4 44
  80.91 7 66
  83.04 3 29
  96.95 10 98
  98.94 2 21
  113.01 2 21
  183.01 3 29
  227.20 3 31
  233.18 2 23
  235.10 3 31
  241.22 3 31
  253.21 5 48
  255.23 13 132
  265.15 6 59
  281.25 5 51
  283.26 6 59
  293.18 3 29
  297.15 8 76
  309.17 3 35
  311.16 23 229
  312.16 3 35
  325.18 20 201
  326.19 4 45
  339.20 15 145
  340.20 3 33
  353.21 2 24
  407.28 28 279
  408.28 8 79
  465.29 2 21
//

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