ACCESSION: MSBNK-Nihon_Univ-NU000592
RECORD_TITLE: 3a,6a,7b-(OH)3-5a-cholanic acid; LC-ESI-TOF; MS; NEGATIVE; In source decay -60 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-99-60. 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$NAME: 3a,6a,7b-(OH)3-5a-cholanic acid
CH$NAME: 3a,6a,7b-Trihydroxy-5a-cholan-24-oic Acid
CH$COMPOUND_CLASS: Natural Product; Bile acids
CH$FORMULA: C₂₄H₄₀O₅
CH$EXACT_MASS: 408.28757
CH$SMILES: C(C32[H])(O)C(C(C(C2([H])CCC(C([H])(C(C)CCC(O)=O)4)(C3([H])CC4)C)(C)1)([H])CC(O)CC1)O
CH$IUPAC: InChI=1S/C24H40O5/c1-13(4-7-19(26)27)15-5-6-16-20-17(9-11-23(15,16)2)24(3)10-8-14(25)12-18(24)21(28)22(20)29/h13-18,20-22,25,28-29H,4-12H2,1-3H3,(H,26,27)/t13-,14-,15-,16+,17+,18-,20+,21-,22-,23-,24-/m1/s1
CH$LINK: CHEMSPIDER 4446947
CH$LINK: INCHIKEY DKPMWHFRUGMUKF-VAWXASQTSA-N
CH$LINK: LIPIDBANK BBA0073
CH$LINK: PUBCHEM CID:5283859

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$MASS_SPECTROMETRY: ORIFICE_VOLTAGE -60 V
AC$MASS_SPECTROMETRY: SCAN_RANGE_M/Z 100-1000

PK$SPLASH: splash10-066u-1055900040-3deda90363868fa921d3
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
  69.46 3 32
  89.03 31 305
  92.94 7 69
  255.24 29 294
  265.15 59 588
  266.17 7 72
  281.25 17 172
  283.27 12 124
  293.18 28 283
  294.20 4 41
  296.30 3 29
  297.16 4 37
  309.17 20 204
  311.17 33 333
  312.19 5 47
  313.25 3 34
  325.19 30 303
  326.20 8 77
  328.16 3 33
  337.21 13 131
  339.22 27 271
  381.25 7 70
  382.36 4 35
  390.89 6 64
  407.29 71 710
  408.29 23 227
  439.33 2 21
  443.25 100 999
  444.28 30 298
  445.26 29 292
  446.28 7 72
  450.64 5 51
  453.80 4 43
  467.27 5 51
  468.30 5 53
  477.33 2 21
  549.80 4 43
  663.56 3 28
  703.55 3 33
  726.46 3 28
  815.57 62 618
  816.58 36 356
  826.24 2 22
  827.37 2 23
  830.96 5 48
  851.56 9 92
  852.57 8 79
  873.56 2 24
  878.93 2 20
  895.95 4 45
//