ACCESSION: MSBNK-Nihon_Univ-NU000397
RECORD_TITLE: 2b,3a,7a,12a-Tetrahydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; Negative; Orifice voltage -60 V
DATE: 2016.01.19 (Created 2014.12.05)
AUTHORS: Takashi Iida, Department of Chemistry, College of Humanities and Sciences, Nihon University
LICENSE: CC BY
COPYRIGHT: Copyright (C) Takashi Iida, Department of Chemistry, College of Humanities and Sciences, Nihon University
COMMENT: [Analytical] Sample of 1 micorL methanol solution was flow injected.
COMMENT: [Mass_spectrometry] Sampling interval 1 Hz

CH$NAME: 2b,3a,7a,12a-Tetrahydroxy-5b-cholan-24-oic acid
CH$COMPOUND_CLASS: Natural Product; Bile acids
CH$FORMULA: C₂₄H₄₀O₆
CH$EXACT_MASS: 424.28249
CH$SMILES: C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(C[C@@H]([C@H](C4)O)O)C)O)O)C
CH$IUPAC: InChI=1S/C24H40O6/c1-12(4-7-21(29)30)14-5-6-15-22-16(10-20(28)24(14,15)3)23(2)11-19(27)17(25)8-13(23)9-18(22)26/h12-20,22,25-28H,4-11H2,1-3H3,(H,29,30)/t12-,13+,14-,15+,16+,17+,18-,19+,20+,22+,23+,24-/m1/s1
CH$LINK: CHEMSPIDER 4446982
CH$LINK: INCHIKEY IMMADCCLTPCOKH-HNWZYOJHSA-N
CH$LINK: LIPIDBANK BBA0115
CH$LINK: PUBCHEM CID:5283894

AC$INSTRUMENT: JMS-T100LP, JEOL
AC$INSTRUMENT_TYPE: LC-ESI-TOF
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 250 C
AC$MASS_SPECTROMETRY: ION_GUIDE_VOLTAGE 1500 V
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 100-1000
AC$MASS_SPECTROMETRY: NEBULIZER N2
AC$MASS_SPECTROMETRY: NEEDLE_VOLTAGE -2000 V
AC$MASS_SPECTROMETRY: ORIFICE_TEMP 80 C
AC$MASS_SPECTROMETRY: ORIFICE_VOLTAGE -60 V
AC$MASS_SPECTROMETRY: RING_VOLTAGE -10

PK$SPLASH: splash10-014i-9110200000-a90530288f217a54ef70
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  58.93851 3.5355 35
  61.91669 10.7257 107
  68.92783 100 999
  69.50235 0.7943 8
  84.93613 9.3002 93
  92.98607 3.5 35
  96.91773 1.7553 18
  98.96681 0.761 8
  112.95395 11.2292 112
  118.9676 1.6754 17
  122.98898 1.6552 17
  154.95885 1.1219 11
  205.1599 1.4061 14
  212.07252 10.2982 103
  213.07798 1.4946 15
  255.23489 1.5559 16
  423.27181 25.0178 250
  424.27877 7.0352 70
  425.28693 1.263 13
  445.26603 3.1242 31
  446.26146 0.9223 9
  847.57525 1.5146 15
  869.55717 1.235 12
//