ACCESSION: MSBNK-Nihon_Univ-NU000371
RECORD_TITLE: 1b,3a,12a-Trihydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; Negative; Orifice voltage -30 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 -30 V
AC$MASS_SPECTROMETRY: RING_VOLTAGE -10

PK$SPLASH: splash10-0aor-5020921171-d8609de2babdc5472725
PK$NUM_PEAK: 230
PK$PEAK: m/z int. rel.int.
  58.99551 27.4567 274
  59.99597 0.5044 5
  68.9763 22.2089 222
  74.98711 21.5842 216
  86.118 1.3482 13
  87.02851 6.4365 64
  89.00844 57.7425 577
  90.01235 1.6705 17
  113.97431 1.0735 11
  115.0656 2.2889 23
  145.03593 1.2083 12
  145.87476 0.7453 7
  146.97314 3.0069 30
  157.11775 3.272 33
  171.12912 1.2216 12
  196.82349 0.1918 2
  199.17049 0.6125 6
  202.12589 0.8319 8
  205.1537 0.2336 2
  210.07917 1.2285 12
  211.21686 0.941 9
  212.0743 18.0569 180
  213.07109 1.1721 12
  214.07022 0.9072 9
  215.33107 0.9498 9
  227.19158 3.238 32
  229.21261 1.0745 11
  230.57091 0.9629 10
  241.2154 1.8703 19
  250.1294 2.052 20
  253.21481 2.4043 24
  254.21929 0.3452 3
  255.23518 7.3974 74
  256.24365 0.9186 9
  257.22576 1.3708 14
  258.57922 1.1756 12
  265.15021 0.4766 5
  269.24454 1.1732 12
  275.03906 0.6537 7
  275.69431 0.3886 4
  281.24108 2.5327 25
  283.27087 1.4482 14
  285.08901 1.0145 10
  289.31383 2.191 22
  294.99525 1.3921 14
  297.31783 2.223 22
  299.25178 2.2372 22
  301.30451 1.2297 12
  311.16381 0.8872 9
  312.29801 0.8699 9
  313.14219 0.3902 4
  315.12685 0.7294 7
  316.42548 1.6908 17
  324.05049 0.9287 9
  325.17604 0.5754 6
  331.3263 1.0266 10
  334.76801 0.6971 7
  339.23625 5.432 54
  351.08284 0.9651 10
  356.04741 0.7666 8
  357.30513 1.3737 14
  358.24152 0.7414 7
  360.15152 0.6268 6
  376.43714 1.0343 10
  386.39294 0.397 4
  395.37637 0.9339 9
  407.27694 100 999
  408.28853 25.7603 257
  409.28944 4.6264 46
  413.64092 2.0543 21
  415.6931 2.7273 27
  417.84673 0.8843 9
  423.74634 4.3105 43
  431.27692 0.8341 8
  433.53185 0.8515 9
  439.30606 1.0564 11
  443.25533 12.2716 123
  444.27336 3.1156 31
  445.24281 2.982 30
  447.88308 1.0031 10
  449.28108 1.0913 11
  453.29994 5.5028 55
  454.30431 2.255 23
  457.58879 2.4053 24
  462.30325 1.2369 12
  463.16532 1.3156 13
  467.29663 3.4959 35
  470.26974 1.4766 15
  471.27994 0.7408 7
  473.56004 0.9467 9
  475.26731 1.4563 15
  478.51055 2.5139 25
  483.47384 0.7794 8
  484.45919 1.3808 14
  485.45853 1.4951 15
  487.3302 2.0774 21
  490.40543 1.2024 12
  492.2866 1.4241 14
  495.36429 0.8309 8
  497.30751 18.0203 180
  498.32001 5.9077 59
  505.29061 2.1437 21
  511.49625 1.2793 13
  515.8373 1.2004 12
  519.30992 3.0335 30
  520.30424 1.0388 10
  521.27259 7.9848 80
  522.26878 1.6402 16
  527.92733 8.6219 86
  533.86145 1.0928 11
  537.36679 1.1086 11
  539.33589 2.5087 25
  544.37065 5.7123 57
  547.01395 2.2916 23
  551.43369 2.8216 28
  553.44224 1.8169 18
  558.24981 0.8336 8
  562.36516 1.0362 10
  563.14809 1.2394 12
  565.43007 0.6501 6
  569.31862 2.0637 21
  572.12042 4.4191 44
  577.51803 1.4459 14
  579.44581 0.9463 9
  585.63343 1.8145 18
  590.16328 2.1441 21
  591.56721 1.1807 12
  593.61878 1.1043 11
  595.81776 2.1445 21
  598.25143 1.0069 10
  603.29285 2.5996 26
  605.39365 0.5811 6
  620.40697 1.0468 10
  623.75842 3.1301 31
  625.51123 0.9104 9
  634.13406 1.0303 10
  635.50018 1.7895 18
  644.05674 1.239 12
  644.29607 1.7391 17
  649.5125 0.7633 8
  652.23396 1.7165 17
  654.26749 0.4889 5
  659.70569 2.2926 23
  663.52582 1.689 17
  664.49777 3.452 34
  670.77172 1.4017 14
  672.74219 0.699 7
  675.52716 3.6262 36
  677.56597 1.8971 19
  678.50208 0.3587 4
  683.53132 1.9665 20
  685.21185 1.0185 10
  688.54819 0.9989 10
  689.53829 0.9815 10
  691.56711 1.0638 11
  695.40057 0.6531 7
  700.13322 1.8337 18
  701.47497 2.3583 24
  703.39622 1.4764 15
  705.69579 1.1335 11
  713.54557 5.6094 56
  715.54633 1.3223 13
  720.75824 0.9699 10
  722.38886 0.7902 8
  723.52981 1.4762 15
  736.68341 1.4187 14
  746.65052 6.4639 65
  757.02508 0.8189 8
  762.59722 0.9425 9
  784.46268 1.0144 10
  787.6848 1.7029 17
  789.80342 1.5645 16
  793.91634 1.0847 11
  795.57779 2.1718 22
  796.64204 3.2821 33
  799.30576 0.8594 9
  801.5901 2.2094 22
  804.16179 1.4346 14
  805.90085 0.6964 7
  807.30685 1.4493 14
  815.56656 67.0289 670
  816.57672 41.2962 413
  817.57065 14.453 144
  837.57621 7.8746 79
  838.58284 4.3802 44
  841.60634 2.3433 23
  843.76198 1.2632 13
  845.59472 0.891 9
  847.94422 2.5689 26
  849.30053 1.0004 10
  851.56917 2.3326 23
  852.54975 1.3721 14
  857.58191 1.5489 15
  858.58321 1.192 12
  863.61579 2.8352 28
  871.30531 0.9504 9
  873.53345 1.1559 12
  874.56145 1.8365 18
  875.55517 2.8651 29
  879.57065 0.6553 7
  881.75683 0.833 8
  886.47068 2.9712 30
  891.49622 2.2716 23
  894.73694 2.9732 30
  898.37211 0.7918 8
  900.58151 0.9992 10
  902.08545 1.8871 19
  906.6048 1.2175 12
  908.14928 1.2369 12
  914.00177 1.2509 12
  918.97955 0.8706 9
  922.96793 0.7179 7
  924.66963 1.163 12
  925.70934 2.7797 28
  935.59764 1.7581 18
  940.68801 1.1919 12
  943.25647 0.995 10
  948.96661 2.0919 21
  951.60088 2.54 25
  960.20114 2.519 25
  971.02421 2.1065 21
  981.46475 2.9887 30
  983.71852 0.7752 8
  984.69841 0.9657 10
  987.27065 0.9112 9
  989.67937 1.3691 14
  992.12816 0.8992 9
  993.74378 1.0974 11
  996.56963 2.3693 24
  999.26908 0.9795 10
//