ACCESSION: MSBNK-Nihon_Univ-NU000493
RECORD_TITLE: 3a,6b,7a-Trihydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; Orifice voltage -90 V; Negative; In-suorce decay
DATE: 2016.01.12
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$NAME: 3a,6b,7a-Trihydroxy-5b-cholan-24-oic acid
CH$NAME: alpha-Muricholic 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(CC[C@H]3[C@H]2[C@@H]([C@H]([C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C
CH$IUPAC: InChI=1S/C24H40O5/c1-13(4-7-19(26)27)15-5-6-16-20-17(9-11-23(15,16)2)24(3)10-8-14(25)12-18(24)21(28)22(20)29/h13-18,20-22,25,28-29H,4-12H2,1-3H3,(H,26,27)/t13-,14-,15-,16+,17+,18+,20+,21+,22+,23-,24-/m1/s1
CH$LINK: CHEMSPIDER 4446940
CH$LINK: INCHIKEY DKPMWHFRUGMUKF-GDYCBZMLSA-N
CH$LINK: LIPIDBANK BBA0066
CH$LINK: PUBCHEM CID:5283852

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$SPLASH: splash10-0a4r-3000900010-6daeb51b57e18016d7f3
PK$NUM_PEAK: 69
PK$PEAK: m/z int. rel.int.
  61.00158 5.1 51
  62.00297 8.8 88
  64.98453 0.5 5
  69.00701 35.6 356
  78.96732 28.4 284
  79.96726 0.6 6
  80.92469 2.4 24
  85.03374 1.0 10
  89.02959 0.8 8
  96.96875 0.9 9
  112.98849 6.2 62
  125.00366 1.2 12
  126.90839 2.4 24
  129.01758 0.8 8
  143.03477 0.7 7
  153.03242 1.2 12
  154.97442 2.7 27
  166.99649 1.4 14
  187.00832 1.2 12
  248.96115 11.1 111
  249.97208 0.5 5
  255.23703 1.7 17
  283.26557 1.0 10
  384.94793 0.8 8
  389.2792 0.9 9
  391.29124 0.6 6
  405.27188 4.9 49
  406.27351 1.3 13
  407.28299 100.0 999
  408.28714 27.9 279
  409.29561 4.5 45
  410.29802 0.3 3
  411.26654 0.8 8
  412.27114 0.3 3
  421.29629 0.4 4
  423.28064 2.1 21
  424.28782 0.6 6
  425.29698 0.8 8
  429.26741 12.9 129
  430.27133 3.7 37
  431.27595 0.7 7
  437.29889 1.2 12
  439.30999 57.6 575
  440.31435 16.8 168
  440.80264 0.3 3
  441.31856 3.6 36
  442.33416 0.4 4
  443.28444 0.8 8
  451.31878 0.7 7
  465.25188 2.5 25
  466.25223 0.7 7
  467.25518 1.1 11
  475.28689 0.8 8
  483.29604 1.4 14
  489.28666 1.3 13
  519.30543 0.7 7
  537.29793 0.5 5
  543.2644 1.7 17
  583.31504 1.9 19
  815.57988 8.2 82
  816.58946 4.5 45
  817.59193 1.6 16
  837.55996 19.2 192
  838.57162 10.1 101
  839.56959 3.5 35
  840.5815 1.1 11
  859.55614 1.5 15
  860.57109 1.0 10
  881.56036 0.7 7
//