ACCESSION: MSBNK-Nihon_Univ-NU000551
RECORD_TITLE: 3a,6b,7b,12a-(OH)4-5b-cholanic acid; LC-ESI-TOF; MS; NEGATIVE; In source decay -30 V
DATE: 2018.02.19
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-91-30. 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$NAME: 3a,6b,7b,12a-(OH)4-5b-cholanic acid
CH$NAME: 3a,6b,7b,12a-Tetrahydroxy-5b-cholan-24-oic acid
CH$COMPOUND_CLASS: Natural Product; Bile acids
CH$FORMULA: C₂₄H₄₀O₆
CH$EXACT_MASS: 424.28249
CH$SMILES: C(C23[H])(O)C(C(C(C2([H])CC(C(C([H])(C(C)CCC(O)=O)4)(C3([H])CC4)C)O)(C)1)([H])CC(O)CC1)O
CH$IUPAC: InChI=1S/C24H40O6/c1-12(4-7-19(27)28)14-5-6-15-20-16(11-18(26)24(14,15)3)23(2)9-8-13(25)10-17(23)21(29)22(20)30/h12-18,20-22,25-26,29-30H,4-11H2,1-3H3,(H,27,28)/t12-,13-,14-,15+,16+,17+,18+,20+,21+,22-,23-,24-/m1/s1
CH$LINK: CHEMSPIDER 4446988
CH$LINK: INCHIKEY COCMFMBNEAMQMA-KREOYVNCSA-N
CH$LINK: LIPIDBANK BBA0121
CH$LINK: PUBCHEM CID:5283900

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$MASS_SPECTROMETRY: ORIFICE_VOLTAGE -30 V
AC$MASS_SPECTROMETRY: SCAN_RANGE_M/Z 100-1000

PK$SPLASH: splash10-01ba-2100900040-730179b943dbb298e618
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  61.97 10 101
  68.98 14 135
  75.00 2 21
  89.01 30 297
  90.99 19 195
  112.97 48 476
  212.08 6 55
  227.20 3 27
  253.21 3 32
  255.23 4 41
  299.23 2 23
  301.24 4 35
  423.26 60 604
  424.28 19 189
  425.29 3 30
  457.34 3 25
  459.25 9 87
  460.26 2 23
  461.24 3 28
  469.26 100 999
  470.27 28 277
  471.29 6 59
  477.45 3 28
  483.30 3 26
  486.26 5 47
  491.26 5 46
  501.25 5 47
  513.31 3 33
  537.26 4 39
  635.42 5 45
  635.92 3 34
  651.55 2 21
  805.71 2 21
  847.54 55 553
  848.54 32 319
  849.56 12 124
  861.58 2 22
  869.55 5 46
  870.55 3 29
  873.89 2 22
  879.02 3 28
  883.54 8 80
  884.55 4 42
  897.54 2 21
  920.80 2 20
  946.12 3 29
//