ACCESSION: MSBNK-Nihon_Univ-NU000590
RECORD_TITLE: 3b,6b-(OH)2-5a-cholanic acid; LC-ESI-TOF; MS; NEGATIVE; In source decay -150 V
DATE: 2018.02.20
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-98-150. 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$NAME: 3b,6b-(OH)2-5a-cholanic acid
CH$NAME: 3b,6b-Dihydroxy-5a-cholan-24-oic Acid
CH$COMPOUND_CLASS: Natural Product; Bile acids
CH$FORMULA: C₂₄H₄₀O₄
CH$EXACT_MASS: 392.29266
CH$SMILES: C(C1(C)4)([H])(C(C)CCC(O)=O)CCC1(C(C3([H])CC4)([H])CC(C(C3(C)2)([H])CC(O)CC2)O)[H]
CH$IUPAC: InChI=1S/C24H40O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16+,17-,18+,19+,20-,21-,23-,24-/m1/s1
CH$LINK: CHEMSPIDER 197482
CH$LINK: INCHIKEY DGABKXLVXPYZII-VDMUPYQOSA-N
CH$LINK: LIPIDBANK BBA0031
CH$LINK: PUBCHEM CID:227030

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$MASS_SPECTROMETRY: ORIFICE_VOLTAGE -150 V
AC$MASS_SPECTROMETRY: SCAN_RANGE_M/Z 100-1000

PK$SPLASH: splash10-0006-5109420341-a69af84ab268fb77003c
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  61.98 49 487
  62.20 6 59
  79.95 20 198
  80.91 8 78
  119.05 6 55
  119.94 6 64
  183.01 14 136
  391.28 100 999
  392.29 29 294
  427.26 24 244
  429.28 9 94
  439.68 10 98
  449.24 10 100
  454.30 11 114
  476.28 5 54
  525.92 7 66
  542.45 6 57
  572.16 6 55
  575.91 8 76
  592.85 5 54
  648.43 5 55
  718.47 7 72
  740.07 6 63
  748.87 10 96
  783.59 15 148
  784.60 10 95
  803.68 5 53
  805.57 16 163
  806.57 10 101
  817.77 5 52
  832.72 11 108
  841.77 5 51
  845.99 5 51
  898.14 8 83
  906.21 6 56
  981.49 6 64
  987.55 6 57
//