ACCESSION: MSBNK-Nihon_Univ-NU000372
RECORD_TITLE: 1b,3a,12a-Trihydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; Negative; Orifice voltage -60 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 -60 V
AC$MASS_SPECTROMETRY: RING_VOLTAGE -10

PK$SPLASH: splash10-066r-1020900050-045cf62e0aa827127e26
PK$NUM_PEAK: 230
PK$PEAK: m/z int. rel.int.
  58.99539 2.2838 23
  62.49181 0.7729 8
  68.97616 17.2473 172
  69.54038 0.8883 9
  80.89834 0.3776 4
  89.00826 3.7606 38
  90.43772 0.3402 3
  93.02351 0.7201 7
  212.07387 1.8325 18
  213.18252 0.7763 8
  227.2 3.6271 36
  228.19606 0.3378 3
  239.05952 1.585 16
  241.21491 3.5712 36
  242.21368 0.9938 10
  253.2143 5.2778 53
  254.21878 1.1318 11
  255.23466 10.8877 109
  256.22427 1.0693 11
  257.23469 0.0833 1
  264.16213 0.4625 5
  265.14967 3.9724 40
  266.13907 0.5793 6
  267.23627 1.4384 14
  269.24399 1.8601 19
  270.25067 0.3138 3
  271.22041 0.639 6
  279.23771 1.0169 10
  280.54908 0.5809 6
  281.24051 4.2829 43
  282.24954 0.8383 8
  283.26038 3.1827 32
  284.27303 0.5855 6
  293.17544 1.4159 14
  295.25789 0.5926 6
  297.25626 0.947 9
  298.70089 0.3345 3
  299.23079 0.2513 3
  299.80197 0.6281 6
  303.85657 0.3672 4
  308.25909 0.4103 4
  309.17034 1.2057 12
  310.32167 0.316 3
  311.16318 2.8893 29
  312.17241 0.2768 3
  313.03728 0.7099 7
  325.19664 4.3646 44
  331.26127 0.7611 8
  331.9696 0.6918 7
  339.203 2.0724 21
  340.20233 0.2105 2
  353.20553 0.7668 8
  355.31311 1.0973 11
  366.4977 0.3595 4
  367.35567 0.6857 7
  370.32111 0.5142 5
  381.21965 0.2462 2
  385.61638 0.2795 3
  387.24991 0.5029 5
  388.51507 0.3241 3
  397.34674 0.5354 5
  399.55839 0.3406 3
  407.27612 100 999
  408.2877 29.502 295
  409.28862 4.8959 49
  415.19976 0.4223 4
  417.41231 0.3652 4
  418.06276 0.5955 6
  421.29842 0.2533 3
  422.30304 0.6903 7
  424.32801 0.4527 5
  425.3727 0.66 7
  426.38216 0.4288 4
  427.34408 0.2849 3
  429.27118 0.4706 5
  432.39052 0.3415 3
  439.32988 1.0618 11
  440.82584 1.555 16
  441.28379 0.3457 3
  443.25444 41.0689 410
  444.26004 11.2121 112
  445.24192 12.1934 122
  446.26222 4.0409 40
  449.29267 1.5198 15
  453.55001 1.4818 15
  454.39133 0.6792 7
  455.91269 2.7064 27
  457.31056 0.8652 9
  458.30674 0.4273 4
  459.8852 0.2464 2
  462.45439 0.5851 6
  463.15171 0.7308 7
  465.25952 4.5921 46
  466.26432 1.3221 13
  467.25747 1.8823 19
  469.63 0.309 3
  470.28158 0.6402 6
  475.33059 0.7064 7
  477.28564 0.7411 7
  478.21312 0.3141 3
  478.50958 0.3966 4
  479.47696 0.2452 2
  481.28535 0.4592 5
  482.32024 0.6619 7
  484.88638 0.4219 4
  485.27578 0.1883 2
  486.28896 0.4311 4
  492.27253 0.6601 7
  493.27989 0.5212 5
  494.61591 0.7079 7
  495.29771 0.3672 4
  497.3065 1.3471 13
  504.75982 0.5166 5
  505.60759 0.6133 6
  506.56217 0.4268 4
  507.26543 0.6054 6
  508.1153 0.6654 7
  509.31163 0.4622 5
  512.41532 0.373 4
  517.551 0.3535 4
  518.94632 1.2892 13
  521.31191 0.8881 9
  529.49822 0.5096 5
  531.24908 0.6522 7
  538.60965 0.4738 5
  540.10154 0.4383 4
  542.54227 0.6337 6
  543.25633 0.8568 9
  551.43258 0.5981 6
  553.19159 1.4163 14
  555.77283 0.6937 7
  561.442 0.9998 10
  562.97914 0.4069 4
  564.5744 0.4985 5
  572.45764 0.7562 8
  572.90895 0.3336 3
  579.35952 0.4615 5
  580.26776 0.406 4
  581.06304 0.5483 5
  598.46647 0.2402 2
  600.64551 0.3456 3
  601.41127 0.2888 3
  627.48666 0.7038 7
  628.31367 0.6292 6
  635.45433 0.4326 4
  636.82186 0.4587 5
  637.5657 0.4571 5
  638.71207 0.4925 5
  659.02335 0.3677 4
  663.53966 0.9083 9
  664.51162 0.6114 6
  665.75798 0.5589 6
  681.6822 0.7171 7
  690.6671 0.9122 9
  691.61222 0.9415 9
  696.03652 0.3058 3
  711.26323 0.7038 7
  713.4182 0.4792 5
  716.45955 0.3279 3
  717.04335 0.5388 5
  719.42833 0.6426 6
  722.65672 0.4598 5
  729.51716 0.4211 4
  731.39671 0.2084 2
  732.78404 0.4438 4
  735.59459 0.4612 5
  738.71483 0.3841 4
  739.88463 0.5186 5
  743.60846 0.7014 7
  755.14374 0.4339 4
  759.36039 0.6086 6
  762.87239 0.5776 6
  765.54431 0.3019 3
  793.10126 0.3173 3
  793.99777 0.751 8
  795.62606 1.0723 11
  801.63855 0.7225 7
  814.31992 0.7152 7
  815.56492 69.1402 691
  816.57508 40.2137 402
  817.56901 13.9153 139
  825.15278 1.1128 11
  827.76196 0.5323 5
  829.59423 0.5071 5
  834.81369 0.5395 5
  837.57453 4.406 44
  838.56409 2.2374 22
  842.57947 0.3724 4
  843.6918 0.3373 3
  849.1099 0.5843 6
  851.56746 2.8067 28
  852.54804 1.7537 18
  853.54639 1.3606 14
  856.51048 0.4072 4
  857.58018 1.0222 10
  865.03482 0.9852 10
  865.72831 0.9024 9
  866.80375 0.7551 8
  868.12295 0.455 5
  870.6774 0.3487 3
  871.72111 0.7593 8
  872.34764 0.4036 4
  873.54912 2.2474 22
  880.19822 0.5698 6
  881.23012 0.3281 3
  883.59354 0.6374 6
  888.50551 0.6034 6
  891.6704 0.51 5
  894.82328 0.6091 6
  895.51096 1.6399 16
  899.62491 0.4248 4
  900.56201 0.8657 9
  907.43718 0.6386 6
  915.56852 0.3483 3
  924.56025 0.3552 4
  926.98101 0.298 3
  927.60913 0.719 7
  932.74975 0.3179 3
  934.89286 0.2646 3
  937.02039 1.4073 14
  939.34902 0.4438 4
  948.63795 0.2728 3
  952.05351 0.4091 4
  964.25761 0.4853 5
  964.91654 0.6631 7
  973.65015 0.5214 5
  985.01084 0.5702 6
  986.49109 1.1436 11
  988.65795 0.5458 5
  989.65884 0.3629 4
//