ACCESSION: MSBNK-Nihon_Univ-NU000450
RECORD_TITLE: 3b,4b,7a,12a-Tetrahydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; Negative; Orifice voltage -150 V
DATE: 2016.01.19 (Created 2015.02.03)
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$NAME: 3b,4b,7a,12a-Tetrahydroxy-5b-cholan-24-oic acid
CH$COMPOUND_CLASS: Natural Product; Bile acid
CH$FORMULA: C₂₄H₄₀O₆
CH$EXACT_MASS: 424.28249
CH$SMILES: C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@@H]([C@@H]4O)O)C)O)O)C
CH$IUPAC: InChI=1S/C24H40O6/c1-12(4-7-20(28)29)13-5-6-14-21-15(11-19(27)24(13,14)3)23(2)9-8-17(25)22(30)16(23)10-18(21)26/h12-19,21-22,25-27,30H,4-11H2,1-3H3,(H,28,29)/t12-,13-,14+,15+,16-,17+,18-,19+,21+,22-,23-,24-/m1/s1
CH$LINK: CHEMSPIDER 4446984
CH$LINK: INCHIKEY WGGZRKVUOFMQHM-VCELIZGUSA-N
CH$LINK: LIPIDBANK BBA0116
CH$LINK: PUBCHEM CID:5283896

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$SPLASH: splash10-00e9-3314941442-63f4d271d9a2b7f70033
PK$NUM_PEAK: 120
PK$PEAK: m/z int. rel.int.
  61.97479 19.1464 191
  79.94349 34.6231 346
  80.95329 3.9357 39
  83.03488 2.8252 28
  96.94765 23.0408 230
  155.97735 8.2423 82
  183.01103 57.7813 577
  186.0051 7.7886 78
  247.92432 5.5694 56
  271.19997 1.215 12
  277.36846 4.4368 44
  278.57704 4.8433 48
  283.20945 12.2627 123
  297.16312 2.2678 23
  301.26118 0.4223 4
  305.21225 5.0577 51
  311.16112 5.7682 58
  313.24375 2.3455 23
  321.23165 6.2562 62
  325.20486 9.3539 93
  339.21111 4.8855 49
  341.24388 5.7904 58
  343.26089 3.9473 39
  345.27289 2.0601 21
  347.24684 1.1456 11
  348.08197 3.3756 34
  357.24553 1.643 16
  358.28221 1.5611 16
  359.25336 4.0005 40
  361.26682 3.5085 35
  369.27498 1.6843 17
  375.27877 2.7486 27
  378.27589 6.7018 67
  382.72475 15.4263 154
  387.246 2.0717 21
  390.74464 5.3559 54
  395.23086 8.5989 86
  398.22413 6.43 64
  402.78845 4.0165 40
  405.26423 8.4429 84
  419.5174 6.3304 63
  423.27981 100 999
  424.27463 36.3469 363
  435.18405 0.9096 9
  439.88072 8.2957 83
  444.62745 0.1838 2
  446.2693 1.3778 14
  459.24778 9.3433 93
  463.27273 4.3289 43
  470.49287 10.1402 101
  477.36959 7.018 70
  481.24027 3.7988 38
  484.24432 0.3412 3
  486.28254 4.8679 49
  490.33266 1.0097 10
  492.12212 2.2855 23
  498.66752 4.2686 43
  504.68669 0.8 8
  508.25441 3.1004 31
  514.10381 8.5026 85
  518.32162 6.7535 67
  529.44991 1.1427 11
  533.79815 1.4969 15
  543.48184 5.9112 59
  554.08461 6.5982 66
  557.62771 8.02 80
  566.58397 7.5887 76
  569.94161 15.1529 151
  576.60176 8.7628 88
  579.33622 11.4392 114
  582.97327 4.4678 45
  596.59839 7.6559 76
  601.2136 9.2846 93
  608.75126 9.191 92
  613.41316 6.8223 68
  617.03836 4.7235 47
  657.93795 9.2313 92
  680.39324 0.9899 10
  683.44039 1.1507 11
  711.39123 1.0452 10
  717.45583 12.7069 127
  721.45515 7.7778 78
  730.50622 5.4832 55
  731.54194 1.4687 15
  735.43643 5.5544 55
  740.72002 7.09 71
  748.01986 5.629 56
  749.47121 10.1063 101
  760.43372 12.8519 128
  771.80323 4.9631 50
  778.41548 8.0931 81
  783.42204 10.1243 101
  787.78287 5.064 51
  796.07517 10.4798 105
  816.33903 8.5715 86
  827.37146 9.8222 98
  829.45783 3.9836 40
  836.00533 0.5656 6
  839.21189 17.5626 175
  847.56397 21.0645 210
  853.45913 7.7296 77
  869.58062 7.6299 76
  870.53671 5.1521 51
  875.72611 3.5574 36
  877.89 1.2001 12
  883.53911 4.1973 42
  890.43692 4.3932 44
  898.33277 0.9775 10
  900.45365 3.4835 35
  908.6779 3.1351 31
  911.66487 4.6627 47
  923.1961 6.1701 62
  927.51656 5.6153 56
  938.91251 4.3659 44
  946.58471 1.426 14
  950.88679 1.3979 14
  959.3924 7.352 73
  969.60507 7.6005 76
  986.20953 9.5551 95
  996.84261 4.6914 47
//