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MassBank Record: NU000618

3a,7b,14a-(OH)3-5b-cholanic acid; LC-ESI-TOF; MS; NEGATIVE; In source decay -90 V

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: NU000618
RECORD_TITLE: 3a,7b,14a-(OH)3-5b-cholanic acid; LC-ESI-TOF; MS; NEGATIVE; In source decay -90 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-104-90. 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$MASS_SPECTROMETRY: ORIFICE_VOLTAGE -90 V
AC$MASS_SPECTROMETRY: SCAN_RANGE_M/Z 100-1000

PK$SPLASH: splash10-0a4i-4001900000-aa6afafd045017a658e3
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  62.09 2 22
  63.07 16 161
  65.02 2 23
  69.97 29 293
  79.79 34 338
  80.78 2 21
  81.72 12 117
  97.58 4 37
  113.46 8 85
  248.99 7 73
  255.26 3 30
  311.17 4 36
  325.20 4 40
  339.21 3 26
  389.28 13 128
  390.29 4 38
  391.29 6 56
  403.28 2 22
  405.28 8 77
  406.29 2 22
  407.29 100 999
  408.30 28 280
  409.30 4 44
  421.30 2 22
  429.28 8 81
  430.28 2 24
  439.26 3 30
  441.25 6 60
  443.25 3 26
  447.29 3 31
  449.30 5 53
  465.24 3 25
  475.28 7 69
  476.28 2 24
  815.56 2 21
  837.54 7 66
  838.55 4 38
//

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