ACCESSION: MSBNK-Nihon_Univ-NU000375
RECORD_TITLE: 1b,3a,12a-Trihydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; Negative; Orifice voltage -150 V
DATE: 2016.01.19 (Created 2014.12.05)
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

CH$NAME: 1b,3a,12a-Trihydroxy-5b-cholan-24-oic acid
CH$COMPOUND_CLASS: Natural Product; Bile acids
CH$FORMULA: C₂₄H₄₀O₅
CH$EXACT_MASS: 408.28757
CH$SMILES: C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3([C@@H](C[C@H](C4)O)O)C)O)C
CH$IUPAC: InChI=1S/C24H40O5/c1-13(4-9-22(28)29)17-7-8-18-16-6-5-14-10-15(25)11-20(26)23(14,2)19(16)12-21(27)24(17,18)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$LINK: CHEMSPIDER 4446938
CH$LINK: INCHIKEY DAKYVYUAVGJDRK-FPUZENINSA-N
CH$LINK: LIPIDBANK BBA0063
CH$LINK: PUBCHEM CID:5283850

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 -150 V
AC$MASS_SPECTROMETRY: RING_VOLTAGE -10

PK$SPLASH: splash10-0a4i-1004900130-e49333cf34478171817e
PK$NUM_PEAK: 172
PK$PEAK: m/z int. rel.int.
  57.01499 5.6363 56
  71.03269 4.5412 45
  81.01467 1.6065 16
  83.03279 4.1448 41
  97.04553 10.7162 107
  149.11651 0.3449 3
  177.11642 0.8664 9
  183.00838 3.4283 34
  217.14971 1.3282 13
  238.59394 1.048 10
  243.21342 1.0234 10
  245.18434 0.6695 7
  252.10774 0.6483 6
  257.18629 0.5915 6
  261.24748 3.5944 36
  265.1485 0.9939 10
  269.23313 1.7935 18
  273.23206 2.008 20
  274.84184 1.679 17
  287.23064 1.1978 12
  290.25502 1.3533 14
  291.40079 0.7362 7
  295.76314 0.7656 8
  299.22946 0.912 9
  304.23545 1.0624 11
  306.23297 2.4858 25
  307.25485 0.8529 9
  309.25187 1.4501 14
  311.23458 0.8928 9
  313.23404 1.1202 11
  315.26084 1.8028 18
  316.2662 0.7027 7
  317.25218 2.0122 20
  319.26032 1.9286 19
  320.39861 1.014 10
  321.25366 1.2467 12
  323.22143 0.2313 2
  325.24834 5.5758 56
  326.2482 0.952 10
  327.26026 4.7934 48
  328.27389 0.8835 9
  331.30271 0.3515 4
  334.27002 1.0104 10
  341.24517 1.0432 10
  343.26222 30.1165 301
  344.2675 4.8624 49
  345.27425 4.3575 44
  349.36003 4.2606 43
  352.24101 1.486 15
  353.22612 3.7262 37
  355.61154 1.6161 16
  359.28851 0.6184 6
  361.2685 1.8525 19
  363.28762 0.6052 6
  364.29929 0.7817 8
  365.28984 1.508 15
  368.23563 1.532 15
  371.25003 1.351 13
  372.26135 1.0784 11
  373.06912 2.0661 21
  375.29214 2.4035 24
  390.2694 0.4007 4
  405.26678 2.3735 24
  407.27431 100 999
  408.28589 29.8594 298
  409.28681 5.3361 53
  414.90976 0.7739 8
  415.91875 2.0038 20
  418.62745 0.369 4
  419.68925 0.7526 8
  421.30865 0.358 4
  425.77202 0.9436 9
  431.23742 0.8334 8
  443.25247 8.4895 85
  444.25808 2.419 24
  445.23994 1.9599 20
  450.35313 0.822 8
  451.17895 0.8511 9
  455.19368 1.9848 20
  461.29975 3.5981 36
  465.24475 5.4841 55
  466.23681 0.8834 9
  467.24266 2.0545 21
  470.26671 0.819 8
  473.8905 0.9139 9
  476.35695 1.8088 18
  477.2964 1.1773 12
  478.1079 3.1829 32
  483.61328 1.013 10
  484.50796 0.6633 7
  488.78528 0.6244 6
  492.25727 0.8777 9
  493.27771 1.3168 13
  496.83128 0.8465 8
  507.28973 0.9468 9
  522.70997 1.0992 11
  526.0569 2.1361 21
  528.20833 0.6641 7
  533.87162 1.7677 18
  543.5699 1.5132 15
  549.74303 0.8879 9
  550.66924 0.9934 10
  558.51081 0.7473 7
  560.25316 0.8384 8
  565.03411 0.6692 7
  574.02136 0.5742 6
  590.1738 0.135 1
  598.42056 0.8656 9
  609.9661 0.6918 7
  611.21852 0.7754 8
  620.6966 1.1682 12
  623.7544 0.7963 8
  624.96195 0.8594 9
  625.46298 0.8613 9
  655.83199 2.676 27
  658.71788 0.4926 5
  666.74383 1.1236 11
  668.63218 0.8986 9
  673.56356 0.8922 9
  683.943 0.6948 7
  691.31471 1.3637 14
  699.39597 0.9038 9
  700.26906 2.4856 25
  704.70527 1.1565 12
  712.2821 1.7275 17
  733.59466 1.1017 11
  735.60732 0.6119 6
  738.64749 2.5228 25
  746.9195 2.9097 29
  748.72456 1.4384 14
  756.6473 0.6938 7
  762.99924 0.9442 9
  772.55235 1.1282 11
  773.97815 2.427 24
  778.18121 0.7453 7
  791.63786 1.5106 15
  797.38563 1.4744 15
  801.635 1.2823 13
  815.61181 8.4485 84
  816.57146 4.963 50
  821.6316 0.8189 8
  824.21828 0.6742 7
  827.41921 1.3281 13
  828.92868 0.9038 9
  830.86416 1.5664 16
  833.83968 1.7871 18
  837.57082 15.4888 155
  838.56038 7.7361 77
  844.784 1.8401 18
  846.90939 0.6452 6
  847.93877 1.0084 10
  851.56369 3.4982 35
  854.57601 1.1208 11
  856.33422 0.9226 9
  859.56228 4.7869 48
  866.95608 0.7744 8
  871.36929 2.3083 23
  873.54525 0.8245 8
  875.58441 3.7101 37
  877.36408 2.2425 22
  879.59995 0.8619 9
  887.09678 1.1377 11
  895.52464 0.7862 8
  920.90414 1.2741 13
  924.37697 1.2194 12
  932.45766 0.6659 7
  955.56208 0.8279 8
  970.39368 1.3532 14
  981.53229 1.8901 19
  992.27028 0.9262 9
  994.51781 2.05 20
  996.89812 0.7261 7
//