ACCESSION: MSBNK-Nihon_Univ-NU000367
RECORD_TITLE: 1b,3a,7a-Trihydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; Negative; Orifice voltage -60 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 -60 V
AC$MASS_SPECTROMETRY: RING_VOLTAGE -10

PK$SPLASH: splash10-0bt9-1020911151-f89b28606fb3d54e0657
PK$NUM_PEAK: 216
PK$PEAK: m/z int. rel.int.
  58.97837 17.5473 175
  59.98368 0.241 2
  61.95474 18.8586 188
  64.93769 1.927 19
  68.96669 7.5623 76
  69.49173 2.0836 21
  73.0008 0.8762 9
  85.0052 1.1989 12
  89.00336 10.9512 109
  98.92748 1.4199 14
  112.97418 1.7426 17
  118.92808 0.5277 5
  138.10744 1.3595 14
  148.10479 2.6979 27
  197.15491 1.3012 13
  203.89819 0.8509 9
  205.15407 2.0764 21
  212.07449 63.434 634
  213.07126 7.0382 70
  214.07036 1.9124 19
  218.76083 1.0787 11
  227.19134 1.7872 18
  235.17523 1.0134 10
  243.92245 0.8886 9
  249.10416 1.5365 15
  249.9327 0.9997 10
  255.23399 3.1713 32
  256.23299 0.2747 3
  260.96207 1.5716 16
  265.13907 2.0356 20
  273.16379 1.0464 10
  274.98828 0.9246 9
  275.66302 0.9857 10
  277.41729 1.5999 16
  281.23894 1.8162 18
  283.27858 0.9157 9
  284.7485 1.794 18
  293.20372 0.6748 7
  294.86103 1.2225 12
  303.10476 1.6974 17
  303.8234 2.0077 20
  311.97197 1.509 15
  315.20718 1.2581 13
  325.21482 1.4174 14
  341.50442 1.2775 13
  359.90061 0.8487 8
  362.82457 1.2347 12
  369.03622 1.2894 13
  376.60325 5.33 53
  385.55359 1.0805 11
  393.33402 0.8398 8
  406.54541 0.862 9
  407.28247 100 999
  408.28213 27.2101 272
  409.2711 4.8974 49
  411.89825 4.7985 48
  415.44621 1.3424 13
  419.57657 3.8702 39
  421.2804 0.198 2
  424.41912 2.6474 26
  427.30144 3.8952 39
  429.26504 11.5288 115
  430.25463 3.2064 32
  436.30231 2.8568 29
  439.29875 34.4359 344
  440.32457 8.9926 90
  443.2355 1.9378 19
  446.26806 3.7834 38
  449.29846 43.5221 435
  450.29837 16.203 162
  455.96873 4.4141 44
  465.23967 1.2362 12
  467.27575 1.0896 11
  471.29727 0.9856 10
  474.55256 0.7969 8
  475.28462 1.1426 11
  476.27444 0.6173 6
  478.81151 0.8564 9
  480.28275 0.4402 4
  481.32947 13.744 137
  483.30972 1.4346 14
  485.26807 1.1569 12
  489.27486 2.3501 23
  491.32363 0.2948 3
  492.29077 0.6848 7
  492.94478 1.3932 14
  495.30282 1.3601 14
  499.2454 3.592 36
  501.35449 1.6598 17
  503.29614 0.821 8
  507.28362 0.7807 8
  511.26017 0.5297 5
  512.2734 0.523 5
  513.34105 1.3652 14
  517.31442 0.8419 8
  519.28671 1.0274 10
  521.28965 1.0585 11
  527.26749 0.8044 8
  533.32024 0.7337 7
  534.30061 0.6215 6
  535.24097 0.5772 6
  536.55067 1.3188 13
  537.3154 2.8438 28
  541.28433 1.0658 11
  542.71123 0.8631 9
  543.27428 1.0944 11
  547.2789 1.1467 11
  548.52042 0.8894 9
  554.95735 1.5701 16
  559.29738 1.0446 10
  565.40461 1.8176 18
  569.33514 1.4997 15
  578.65383 0.7476 7
  581.02373 1.4537 15
  583.2846 1.2372 12
  584.66604 1.0998 11
  586.23458 0.7127 7
  589.44952 1.885 19
  593.85031 4.2745 43
  599.7964 1.4447 14
  601.34174 2.7779 28
  603.04826 1.8673 19
  604.85865 1.3268 13
  607.7028 1.8208 18
  608.74926 2.1621 22
  610.43713 0.8919 9
  612.41898 1.5451 15
  618.75023 1.347 13
  620.3785 3.3283 33
  622.77343 0.7906 8
  623.83279 1.0397 10
  632.13257 8.1049 81
  637.4631 1.2456 12
  643.48856 1.0555 11
  650.51901 1.1017 11
  664.54255 2.0495 20
  669.44343 3.3182 33
  673.6738 0.6286 6
  677.47259 0.8992 9
  682.51319 2.7702 28
  691.56516 2.3227 23
  697.00007 1.1655 12
  701.76916 1.2107 12
  705.53665 4.8558 49
  710.31909 1.5335 15
  714.36143 5.4968 55
  718.69959 1.1565 12
  721.56205 2.6157 26
  724.33504 1.8112 18
  728.57607 1.7315 17
  734.58541 2.6451 26
  735.54408 1.0803 11
  738.4879 0.9677 10
  741.90304 1.1004 11
  744.77913 2.2447 22
  746.24341 1.5694 16
  749.03111 1.8052 18
  755.09166 6.0096 60
  759.32422 1.9194 19
  771.96186 2.0701 21
  773.81322 1.2593 13
  776.79972 1.2331 12
  778.22936 1.3841 14
  786.58689 1.3197 13
  793.80973 1.0983 11
  796.55175 1.7248 17
  799.56511 0.6133 6
  801.59942 0.64 6
  802.60085 0.4032 4
  804.78947 1.1188 11
  808.03612 1.8477 18
  809.98053 0.9877 10
  813.50654 1.1166 11
  815.59216 44.2175 442
  816.55176 27.695 277
  817.61304 10.1447 101
  826.12805 1.5352 15
  830.91165 6.2417 62
  835.57278 2.0014 20
  836.69748 1.0625 11
  837.56708 10.4333 104
  838.55659 6.2634 63
  846.80238 1.3833 14
  849.54849 7.7351 77
  853.26279 1.2467 12
  854.36488 0.9967 10
  857.58912 17.1926 172
  858.57312 12.0023 120
  874.4984 6.7839 68
  879.6296 2.268 23
  880.60867 1.3831 14
  885.88052 0.9566 10
  893.82662 2.9223 29
  895.64231 2.1298 21
  897.45984 1.9454 19
  899.61503 3.8146 38
  900.64053 2.8617 29
  907.39157 2.1794 22
  909.45201 0.9603 10
  910.60759 0.8855 9
  911.79949 1.4826 15
  917.52077 1.3029 13
  921.57747 3.6734 37
  926.57571 0.8562 9
  932.3611 1.0255 10
  935.585 2.4607 25
  940.49453 5.0511 50
  943.94972 2.8919 29
  955.28205 0.3698 4
  956.86741 2.7147 27
  965.78439 1.0138 10
  970.97447 2.5422 25
  976.69411 0.8975 9
  980.08598 0.2987 3
  994.41842 1.6162 16
  996.96615 0.8346 8
//