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MassBank Record: NU000596

3a,6b,7b-Trihydroxy-5a-cholan-24-oic acid; LC-ESI-TOF; MS; NEGATIVE; In source decay -30 V

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

ACCESSION: NU000596
RECORD_TITLE: 3a,6b,7b-Trihydroxy-5a-cholan-24-oic acid; LC-ESI-TOF; MS; NEGATIVE; In source decay -30 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-100-30. 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$NAME: 3a,6b,7b-Trihydroxy-5a-cholan-24-oic acid
CH$NAME: 3alpha,6beta,7beta-Trihydroxy-5alpha-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 4446949
CH$LINK: INCHIKEY DKPMWHFRUGMUKF-HPGNVJJPSA-N
CH$LINK: LIPIDBANK BBA0075
CH$LINK: PUBCHEM CID:5283861

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$MASS_SPECTROMETRY: ORIFICE_VOLTAGE -30 V
AC$MASS_SPECTROMETRY: SCAN_RANGE_M/Z 100-1000

PK$SPLASH: splash10-0ly9-9011711231-cd60182a17d38ce4bf0b
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
  61.98 56 558
  75.00 27 274
  89.01 100 999
  212.08 18 182
  255.25 9 90
  313.11 7 71
  326.21 5 52
  368.93 6 61
  373.13 4 41
  395.21 5 54
  407.28 53 525
  408.30 14 137
  413.58 5 45
  419.40 4 44
  443.28 7 72
  453.29 38 378
  454.32 13 134
  475.29 8 75
  485.41 6 62
  497.34 7 73
  506.40 5 48
  512.98 5 45
  535.39 6 56
  539.49 4 43
  553.27 4 40
  585.69 5 51
  595.09 6 58
  603.46 5 45
  611.45 13 135
  651.50 6 61
  678.91 5 51
  685.83 5 49
  702.10 7 68
  706.73 4 44
  710.89 6 65
  715.57 9 89
  724.20 7 72
  754.78 8 77
  800.72 7 68
  815.59 18 179
  816.60 12 122
  837.59 5 46
  845.66 5 49
  856.17 7 75
  883.79 5 53
  893.60 5 48
  921.83 5 52
  931.15 10 98
  955.74 5 47
  981.45 5 48
//

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