ACCESSION: MSBNK-Nihon_Univ-NU000619
RECORD_TITLE: 3a,7b,14a-(OH)3-5b-cholanic acid; LC-ESI-TOF; MS; NEGATIVE; In source decay -120 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-104-120. 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$NAME: 3a,7b,14a-(OH)3-5b-cholanic acid
CH$NAME: 3alpha,7beta,14alpha-Trihydroxy-5beta-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)(O)CCC1([H])C(C)CCC(O)=O)[H])O
CH$IUPAC: InChI=1S/C24H40O5/c1-14(4-5-20(27)28)17-8-11-24(29)21-18(7-10-23(17,24)3)22(2)9-6-16(25)12-15(22)13-19(21)26/h14-19,21,25-26,29H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,21+,22+,23-,24-/m1/s1
CH$LINK: CHEMSPIDER 4447248
CH$LINK: INCHIKEY OGSDYCPNYNWUNN-QGGGRKECSA-N
CH$LINK: LIPIDBANK BBA0701
CH$LINK: PUBCHEM CID:5284160

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$MASS_SPECTROMETRY: ORIFICE_VOLTAGE -120 V
AC$MASS_SPECTROMETRY: SCAN_RANGE_M/Z 100-1000

PK$SPLASH: splash10-0a4i-3001900010-ba5d9631824016721fd7
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  64.03 4 37
  79.79 44 438
  80.78 5 52
  81.72 17 170
  97.58 6 60
  99.61 3 29
  153.36 5 55
  167.17 3 26
  183.13 8 78
  248.99 16 160
  325.21 4 38
  343.27 4 38
  389.28 18 179
  390.29 5 53
  391.29 5 47
  403.26 2 21
  406.29 4 36
  407.30 100 999
  408.30 29 287
  409.30 6 56
  421.30 2 22
  427.25 10 97
  428.27 3 27
  429.28 10 100
  430.28 3 27
  441.25 3 33
  449.30 4 36
  463.27 2 24
  465.24 4 36
  475.28 3 25
  837.56 12 123
  838.55 7 70
  839.56 4 36
  871.53 3 32
//