ACCESSION: MSBNK-Nihon_Univ-NU000524
RECORD_TITLE: 3a,6a,12a-Trihydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; Orifice voltage -120 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$NAME: 3a,6a,12a-Trihydroxy-5b-cholan-24-oic acid
CH$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$LINK: CHEMSPIDER 164273
CH$LINK: INCHIKEY GCAHOAMXTYBLNZ-XUPDPMAXSA-N
CH$LINK: LIPIDBANK BBA0080
CH$LINK: PUBCHEM CID:189059

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 -120 V
AC$MASS_SPECTROMETRY: RING_VOLTAGE -10

PK$SPLASH: splash10-056s-7233910010-6b0fdfc86d2bbe0ce87a
PK$NUM_PEAK: 208
PK$PEAK: m/z int. rel.int.
  58.1654 0.7 7
  59.21382 4.2 42
  59.785 0.3 3
  60.24345 13.8 138
  61.24554 7.4 74
  62.27224 2.5 25
  63.30773 0.7 7
  67.43749 17.6 176
  71.54867 1.6 16
  77.6403 100.0 999
  78.19871 0.4 4
  78.66366 3.8 38
  79.64292 8.0 80
  83.84051 1.8 18
  87.91994 1.4 14
  94.97734 1.0 10
  96.00365 6.6 66
  98.08811 1.1 11
  110.25503 0.3 3
  112.28101 16.1 161
  115.337 0.7 7
  124.45051 0.8 8
  126.37485 14.0 140
  126.84457 0.1 1
  128.50711 1.1 11
  142.66007 1.0 10
  152.73984 3.4 34
  154.69467 8.1 81
  162.87142 0.4 4
  166.79131 7.8 78
  170.76622 0.8 8
  172.83671 1.0 10
  180.84603 0.6 6
  182.88818 1.4 14
  186.89628 3.1 31
  193.07373 1.0 10
  194.92498 0.5 5
  197.89364 1.0 10
  198.9517 1.4 14
  205.10941 0.7 7
  207.06761 0.6 6
  210.94985 1.7 17
  218.09244 0.2 2
  219.15184 0.6 6
  221.17672 0.8 8
  223.19317 0.6 6
  224.98456 0.8 8
  227.01534 1.2 12
  247.19107 0.6 6
  248.97538 64.2 641
  249.98548 3.5 35
  251.21493 1.7 17
  255.25979 1.2 12
  262.90529 0.7 7
  269.25232 0.3 3
  271.18502 0.5 5
  283.28898 0.5 5
  303.00559 0.9 9
  309.2604 0.7 7
  310.28972 0.4 4
  311.20721 0.8 8
  312.27935 0.5 5
  315.27812 0.5 5
  317.32325 0.4 4
  325.27606 2.4 24
  327.29652 1.6 16
  328.29763 0.4 4
  329.27291 0.6 6
  331.30686 1.3 13
  343.29424 3.4 34
  344.30197 0.6 6
  345.30825 22.2 222
  346.31423 5.8 58
  346.98837 0.4 4
  347.31842 0.8 8
  349.34499 0.5 5
  353.28398 1.5 15
  359.3157 1.0 10
  361.30256 0.8 8
  363.32918 2.1 21
  365.32717 0.6 6
  371.29068 2.9 29
  372.29461 0.5 5
  375.31438 0.8 8
  377.33322 1.7 17
  381.22741 0.4 4
  384.96547 6.7 67
  385.97182 0.3 3
  389.29725 2.3 23
  390.30178 0.5 5
  393.28571 0.7 7
  405.29148 1.2 12
  407.29903 83.4 833
  408.30529 24.3 243
  409.29619 7.1 71
  410.28814 1.0 10
  411.27885 1.7 17
  412.28845 0.5 5
  417.30728 0.3 3
  421.29539 0.7 7
  424.27037 0.3 3
  425.266 0.4 4
  427.27088 9.6 96
  428.27867 2.6 26
  429.28473 24.9 249
  430.28605 6.3 63
  431.30508 1.1 11
  434.30857 0.2 2
  438.96718 1.8 18
  449.31329 2.8 28
  450.33367 0.8 8
  451.27572 3.4 34
  452.292 1.0 10
  461.31354 3.3 33
  462.32566 1.2 12
  463.30238 0.3 3
  465.27874 2.7 27
  466.28838 1.0 10
  467.26716 0.6 6
  469.28344 0.7 7
  471.28565 2.2 22
  472.29632 0.5 5
  475.28654 0.4 4
  483.30838 4.7 47
  484.30564 0.9 9
  485.31829 0.5 5
  487.26561 3.4 34
  488.27972 0.8 8
  489.29187 0.9 9
  490.33556 0.4 4
  491.26785 0.6 6
  505.28881 2.1 21
  506.32196 0.6 6
  509.2529 2.2 22
  510.26163 0.6 6
  511.28613 0.5 5
  520.95321 4.3 43
  525.29722 0.4 4
  527.31377 0.7 7
  537.32799 1.0 10
  543.28745 1.2 12
  549.30514 0.7 7
  559.30788 1.1 11
  560.32756 0.6 6
  563.26062 0.5 5
  565.30091 1.4 14
  571.26154 0.3 3
  573.31108 0.4 4
  574.96274 0.8 8
  583.34611 1.9 19
  587.30329 0.9 9
  599.31184 0.6 6
  605.33892 1.1 11
  613.31556 0.6 6
  614.31038 0.6 6
  619.29061 0.6 6
  627.31045 0.4 4
  633.95968 0.3 3
  641.27756 0.5 5
  642.33924 0.2 2
  653.32832 0.3 3
  656.94632 0.3 3
  659.34459 0.7 7
  681.30866 0.5 5
  695.29657 0.7 7
  701.24869 0.5 5
  716.2136 0.1 1
  723.28159 0.8 8
  763.29783 0.4 4
  777.26328 0.4 4
  797.52837 8.7 87
  798.53667 4.7 47
  799.53383 1.6 16
  800.53984 0.4 4
  801.47419 0.4 4
  803.25429 0.3 3
  805.2702 0.2 2
  815.19998 0.5 5
  819.51293 1.3 13
  837.50117 6.8 68
  838.49997 3.7 37
  839.49948 1.9 19
  840.51646 0.7 7
  841.48102 1.1 11
  859.47539 2.9 29
  860.46889 1.6 16
  861.48006 0.9 9
  877.43833 0.7 7
  881.44992 2.2 22
  882.44807 1.0 10
  883.45318 0.6 6
  895.48012 0.4 4
  899.41741 0.9 9
  900.42365 0.7 7
  901.45849 0.6 6
  903.41953 1.0 10
  904.43251 0.4 4
  905.47973 0.2 2
  924.44579 0.3 3
  925.42026 1.1 11
  926.40723 0.4 4
  929.24467 0.3 3
  939.42686 0.6 6
  943.47609 0.3 3
  973.50017 0.6 6
  974.50313 0.4 4
  975.55408 0.2 2
  995.52511 0.4 4
//