ACCESSION: MSBNK-Nihon_Univ-NU000528
RECORD_TITLE: 3a,6b,12a-Trihydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; Orifice voltage -90 V; Negative; In-suorce decay
DATE: 2016.01.15
AUTHORS: Takashi Iida, Department of Chemistry, College of Humanities and Sciences, Nihon University
LICENSE: CC BY
COPYRIGHT: Copyright (C) Takashi Iida, Department of Chemistry, College of Humanities and Sciences, Nihon University
COMMENT: [Analytical] Sample of 1 micorL methanol solution was flow injected.
COMMENT: [Mass_spectrometry] Sampling interval 1 Hz
COMMENT: In-suorce decay

CH$NAME: 3a,6b,12a-Trihydroxy-5b-cholan-24-oic acid
CH$COMPOUND_CLASS: Natural Product; Bile acid
CH$FORMULA: C₂₄H₄₀O₅
CH$EXACT_MASS: 408.28757
CH$SMILES: C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2C[C@H]([C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C
CH$IUPAC: InChI=1S/C24H40O5/c1-13(4-7-22(28)29)16-5-6-17-15-11-20(26)19-10-14(25)8-9-23(19,2)18(15)12-21(27)24(16,17)3/h13-21,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14-,15+,16-,17+,18+,19+,20-,21+,23-,24-/m1/s1
CH$LINK: CHEMSPIDER 4446954
CH$LINK: INCHIKEY GCAHOAMXTYBLNZ-KKKVDMSXSA-N
CH$LINK: LIPIDBANK BBA0081
CH$LINK: PUBCHEM CID:5283866

AC$INSTRUMENT: JMS-T100LP, JEOL
AC$INSTRUMENT_TYPE: LC-ESI-TOF
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 250 C
AC$MASS_SPECTROMETRY: ION_GUIDE_VOLTAGE 1500 V
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 100-1000
AC$MASS_SPECTROMETRY: NEBULIZER N2
AC$MASS_SPECTROMETRY: NEEDLE_VOLTAGE -2000 V
AC$MASS_SPECTROMETRY: ORIFICE_TEMP 80 C
AC$MASS_SPECTROMETRY: ORIFICE_VOLTAGE -90 V
AC$MASS_SPECTROMETRY: RING_VOLTAGE -10

PK$SPLASH: splash10-0aor-9210700000-d19aaf7a5d37613212fb
PK$NUM_PEAK: 66
PK$PEAK: m/z int. rel.int.
  61.46155 14.0 140
  62.45498 18.8 188
  64.41507 1.0 10
  65.41456 0.8 8
  69.40961 100.0 999
  70.4073 1.4 14
  73.39505 2.8 28
  77.32119 1.0 10
  79.3076 57.0 569
  79.84439 0.4 4
  80.30306 1.3 13
  81.25432 4.3 43
  85.34187 1.1 11
  89.27312 1.5 15
  93.20024 2.3 23
  97.21813 1.9 19
  99.19757 1.1 11
  113.17223 19.1 191
  125.15001 2.7 27
  127.04823 4.2 42
  153.11397 2.4 24
  155.05075 9.0 90
  167.05295 3.9 39
  170.99968 1.8 18
  173.02372 1.1 11
  187.03785 2.6 26
  197.99531 0.8 8
  211.00762 1.3 13
  212.09833 1.1 11
  227.21638 0.9 9
  248.96481 28.0 280
  249.97472 1.4 14
  255.23978 2.6 26
  283.27208 1.5 15
  311.17786 0.7 7
  345.2902 1.0 10
  384.94773 2.5 25
  405.28407 2.4 24
  407.28847 97.9 978
  408.29444 27.1 271
  409.30116 4.8 48
  410.30097 0.4 4
  410.91373 0.1 1
  429.27896 7.7 77
  430.28188 2.0 20
  451.30562 0.9 9
  461.30491 5.5 55
  462.30805 1.7 17
  465.25736 5.4 54
  466.26654 1.4 14
  467.26434 2.3 23
  483.2951 2.0 20
  487.24709 1.6 16
  489.27408 1.1 11
  520.93387 1.6 16
  541.26713 0.8 8
  543.26922 2.6 26
  544.28509 1.0 10
  565.27378 1.0 10
  583.32589 1.7 17
  605.30477 0.9 9
  659.32914 0.6 6
  816.6189 0.6 6
  837.56218 2.8 28
  838.55492 1.5 15
  859.54401 0.9 9
//