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MassBank Record: NU000620

3a,7b,14a-(OH)3-5b-cholanic acid; LC-ESI-TOF; MS; NEGATIVE; In source decay -150 V

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

ACCESSION: NU000620
RECORD_TITLE: 3a,7b,14a-(OH)3-5b-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-104-150. 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$NAME: 3a,7b,14a-(OH)3-5b-cholanic acid
CH$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$MASS_SPECTROMETRY: ORIFICE_VOLTAGE -150 V
AC$MASS_SPECTROMETRY: SCAN_RANGE_M/Z 100-1000

PK$SPLASH: splash10-0a4r-1101900030-e7374abba044a543cad5
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  64.51 2 21
  80.31 3 28
  80.78 25 247
  97.58 10 97
  99.61 10 98
  109.58 4 36
  153.36 25 248
  154.36 2 21
  155.20 7 69
  167.17 12 124
  184.15 3 28
  219.15 9 92
  227.03 7 73
  249.99 5 49
  371.27 4 37
  387.27 4 44
  389.29 29 295
  391.28 4 42
  395.27 2 21
  405.28 23 228
  407.30 100 999
  408.31 30 300
  425.26 4 37
  429.28 37 367
  431.30 4 42
  451.27 4 42
  463.23 15 146
  465.24 14 142
  481.27 4 37
  483.28 4 43
  521.28 4 41
  819.52 4 39
  837.54 38 379
  838.53 22 219
  859.55 6 64
  869.50 4 40
  871.53 9 88
  874.54 4 40
  881.51 6 64
  903.50 3 26
  937.54 2 25
  949.52 2 22
//

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