ACCESSION: MSBNK-Nihon_Univ-NU000366
RECORD_TITLE: 1b,3a,7a-Trihydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; Negative; Orifice voltage -30 V
DATE: 2016.01.19 (Created 2014.09.09)
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$NAME: 1b,3a,7a-Trihydroxy-5b-cholan-24-oic acid
CH$NAME: 1b,3a,7a-Trihydroxy-5b-cholanoic acid
CH$NAME: 1b-Hydroxychenodeoxycholate
CH$COMPOUND_CLASS: Natural Product; Bile acids
CH$FORMULA: C₂₄H₄₀O₅
CH$EXACT_MASS: 408.287994
CH$SMILES: O=C(O)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]4[C@H]2[C@H](O)C[C@@H]3C[C@H](O)C[C@@H](O)[C@@]34C)C
CH$IUPAC: InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(8-9-23(16,17)2)24(3)14(11-19(22)26)10-15(25)12-20(24)27/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15+,16-,17+,18+,19-,20-,22+,23-,24+/m1/s1
CH$LINK: CHEMSPIDER 4446934
CH$LINK: INCHIKEY GYUVAHWOVINGNE-RWXZXXAWSA-N
CH$LINK: LIPIDBANK BBA0058
CH$LINK: PUBCHEM CID:5283846

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$SPLASH: splash10-03di-5151933341-3c7944d94c3fd0bd70d3
PK$NUM_PEAK: 237
PK$PEAK: m/z int. rel.int.
  59.38193 4.614 46
  59.9834 1.1542 12
  61.48645 1.0531 11
  61.95445 16.7625 167
  73.39399 0.8432 8
  74.9787 69.5904 695
  75.98287 0.8132 8
  85.0048 6.2092 62
  88.99738 33.2641 332
  92.23013 0.8976 9
  93.0132 1.766 18
  98.98566 3.1427 31
  112.96739 22.7477 227
  115.06354 3.5535 35
  129.00689 2.1242 21
  153.18254 2.4271 24
  169.7671 0.5353 5
  170.38972 1.5135 15
  171.12911 1.1451 11
  173.00009 0.502 5
  175.06055 0.7545 8
  177.10182 2.2546 23
  194.98354 2.6836 27
  206.17581 0.6509 7
  211.09619 0.6664 7
  212.0735 100 999
  213.07026 10.7984 108
  214.06936 3.1203 31
  216.74216 3.4095 34
  219.27441 5.0693 51
  221.04084 1.0687 11
  227.19916 2.1786 22
  230.98132 0.9843 10
  239.04914 1.1493 11
  245.96897 1.1976 12
  256.21293 1.2723 13
  265.02268 1.798 18
  268.32369 1.8519 19
  269.25125 2.1823 22
  270.07386 1.7437 17
  281.24751 1.6862 17
  283.28718 0.8919 9
  306.22015 1.6891 17
  310.45262 1.0063 10
  320.91272 2.049 20
  324.56533 5.2531 52
  330.97764 1.6034 16
  332.05067 1.4946 15
  334.0188 1.6928 17
  344.9858 0.6741 7
  347.55194 2.3221 23
  354.05326 1.9748 20
  357.05362 2.1407 21
  363.10357 4.9884 50
  369.01185 1.4827 15
  381.78862 0.6842 7
  383.28706 1.1294 11
  391.3011 1.5666 16
  394.29118 1.4407 14
  402.83275 1.5664 16
  407.28057 55.4195 554
  408.28023 14.9516 149
  409.28111 2.1158 21
  412.65019 1.3807 14
  413.38077 2.3795 24
  415.92489 0.4131 4
  416.5862 1.3557 14
  423.37365 6.8171 68
  429.26303 2.5268 25
  430.26485 5.1788 52
  439.2967 21.1273 211
  440.32252 5.8244 58
  443.23343 1.7828 18
  446.24108 2.9777 30
  447.96073 2.598 26
  449.29637 23.9799 240
  450.29627 8.8501 88
  453.2901 5.6152 56
  454.307 2.7147 27
  461.4825 7.8667 79
  466.28043 0.9163 9
  467.29905 8.0211 80
  470.2721 5.1991 52
  472.63939 1.1192 11
  474.62738 0.8633 9
  475.25671 0.8893 9
  477.04421 2.8433 28
  478.7577 0.8489 8
  481.32722 3.7067 37
  485.29177 1.3026 13
  490.30295 0.8856 9
  492.3277 2.2237 22
  495.32674 4.9838 50
  497.30926 3.6587 37
  503.30702 1.26 13
  505.29218 5.4701 55
  506.29949 2.1094 21
  509.32742 3.6283 36
  517.35222 7.0273 70
  519.29771 0.8133 8
  523.48277 2.7247 27
  525.31817 2.3582 24
  527.26503 4.5338 45
  529.81219 2.0608 21
  531.27823 1.5131 15
  532.7599 1.2477 12
  539.3229 1.5483 15
  540.34986 1.4965 15
  541.70694 3.5748 36
  544.30245 2.3736 24
  545.29285 2.2949 23
  547.27635 2.6224 26
  548.31085 0.9644 10
  553.3039 2.3477 23
  561.37336 17.1852 172
  563.32991 2.2771 23
  567.60419 1.2322 12
  569.31842 4.59 46
  573.30483 1.2977 13
  578.31094 2.4248 24
  579.3318 3.4675 35
  581.56095 1.0308 10
  583.08264 1.5658 16
  583.82287 1.4558 15
  585.70401 1.2795 13
  591.07902 2.2735 23
  593.37371 1.2582 13
  594.99701 1.7656 18
  604.23275 1.5039 15
  611.45394 1.5764 16
  611.90578 0.6282 6
  615.27795 0.4319 4
  619.04057 3.939 39
  620.36093 3.1322 31
  621.35946 1.3813 14
  632.41118 1.745 17
  634.96284 6.243 62
  637.77263 10.3974 104
  645.37057 4.9741 50
  647.46827 1.1797 12
  653.96261 1.2331 12
  656.30066 1.6051 16
  659.06643 1.503 15
  661.00441 2.0735 21
  662.38393 3.024 30
  663.37018 3.8153 38
  666.97241 0.9375 9
  673.67066 2.6493 26
  676.53406 7.314 73
  681.27888 2.8872 29
  685.3304 3.7224 37
  689.42488 2.7023 27
  694.9912 2.6516 26
  698.31993 1.5735 16
  699.67547 2.1134 21
  701.29761 1.0458 10
  703.23415 1.4863 15
  705.28292 1.7673 18
  707.24063 3.8832 39
  711.50998 1.7273 17
  714.37385 2.0395 20
  717.4171 2.3979 24
  721.08386 2.8085 28
  723.28523 6.5482 65
  727.4596 1.7384 17
  729.47966 1.3497 13
  730.21202 1.6772 17
  732.01265 4.8596 49
  742.12432 4.7255 47
  746.90012 3.1258 31
  750.7221 3.6707 37
  753.08142 1.6831 17
  758.36286 3.521 35
  760.49035 2.9376 29
  763.76047 3.5295 35
  769.09549 10.2857 103
  773.00654 3.2026 32
  777.61757 3.0638 31
  779.09731 2.7802 28
  783.4295 1.9125 19
  785.36061 1.5452 15
  787.59177 3.6956 37
  790.15737 1.3572 14
  790.903 1.2702 13
  792.16309 1.5275 15
  794.13814 1.2946 13
  799.27812 4.3099 43
  804.38453 2.7412 27
  805.72222 1.555 16
  807.24519 2.1407 21
  809.94321 2.4906 25
  815.58835 19.1025 191
  816.54796 10.7378 107
  825.92095 1.922 19
  828.37857 3.487 35
  830.83983 2.1453 21
  837.58023 4.8144 48
  843.64592 1.7366 17
  845.78693 2.2188 22
  850.36922 1.6013 16
  852.01981 1.1848 12
  853.4654 1.1327 11
  857.60238 6.6396 66
  858.58638 4.7702 48
  863.75733 1.6786 17
  867.48517 6.1085 61
  870.05597 1.357 14
  871.39499 1.3114 13
  872.47391 0.9766 10
  877.25003 1.4846 15
  879.55559 5.8857 59
  883.49249 4.6225 46
  885.701 1.2563 13
  889.96805 7.1173 71
  893.66389 2.5001 25
  897.34973 1.483 15
  899.59316 2.8363 28
  906.09189 1.4576 15
  908.43502 0.6142 6
  912.9345 3.2838 33
  915.73225 0.9799 10
  920.92922 1.7816 18
  922.07417 1.1814 12
  926.66109 2.8525 28
  929.08456 1.4235 14
  932.39275 1.6397 16
  937.87135 0.8525 9
  941.79188 3.6852 37
  948.58627 1.6825 17
  955.86056 3.179 32
  975.49275 3.4596 35
  979.19602 1.7852 18
  980.52427 1.0081 10
  987.21607 2.5242 25
  988.45711 1.4034 14
  993.26188 2.1773 22
  995.64075 2.8928 29
//