ACCESSION: MSBNK-Nihon_Univ-NU000424
RECORD_TITLE: 3b,4b,7a-Trihydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; Negative; Orifice voltage -120 V
DATE: 2016.01.19 (Created 2015.02.02)
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$NAME: 3b,4b,7a-Trihydroxy-5b-cholan-24-oic acid
CH$COMPOUND_CLASS: Natural Product; Bile acid
CH$FORMULA: C₂₄H₄₀O₅
CH$EXACT_MASS: 408.28757
CH$SMILES: C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@@H]([C@@H]4O)O)C)O)C
CH$IUPAC: InChI=1S/C24H40O5/c1-13(4-7-20(27)28)14-5-6-15-21-16(8-10-23(14,15)2)24(3)11-9-18(25)22(29)17(24)12-19(21)26/h13-19,21-22,25-26,29H,4-12H2,1-3H3,(H,27,28)/t13-,14-,15+,16+,17-,18+,19-,21+,22-,23-,24-/m1/s1
CH$LINK: CHEMSPIDER 4446936
CH$LINK: INCHIKEY AIHWGPJJINPTRP-HDTBEFIJSA-N
CH$LINK: LIPIDBANK BBA0061
CH$LINK: PUBCHEM CID:5283848

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 -120 V
AC$MASS_SPECTROMETRY: RING_VOLTAGE -10

PK$SPLASH: splash10-0a4r-0001900020-2a74b9c2651099e31422
PK$NUM_PEAK: 146
PK$PEAK: m/z int. rel.int.
  61.19071 0.2076 2
  62.18994 2.6447 26
  63.16327 0.9115 9
  64.15977 0.7356 7
  65.16588 0.153 2
  69.18015 1.7998 18
  73.18605 0.1829 2
  79.11966 9.4553 94
  80.1169 1.0564 11
  81.13718 0.7681 8
  85.17608 0.4767 5
  89.11869 0.0626 1
  89.16619 0.4104 4
  96.08192 0.1313 1
  97.08725 1.1122 11
  99.13088 0.6807 7
  113.08904 3.5846 36
  116.09745 0.2139 2
  125.09204 0.1656 2
  129.10508 0.3157 3
  130.05943 0.1137 1
  143.10193 0.3941 4
  153.09658 0.6658 7
  155.03713 0.7786 8
  157.07366 0.1493 1
  167.04889 1.0964 11
  173.06073 0.1598 2
  181.02309 0.4391 4
  183.06031 1.6516 16
  184.06599 0.325 3
  185.06038 0.1297 1
  187.06325 0.1988 2
  197.07032 0.1472 1
  198.0051 0.3249 3
  211.02255 0.3027 3
  225.027 0.1895 2
  227.00623 0.4225 4
  248.98433 7.2036 72
  249.98896 0.3618 4
  250.16719 0.1438 1
  255.26068 0.1801 2
  297.18844 0.2325 2
  301.23987 0.1746 2
  303.24597 0.1619 2
  311.18188 0.6102 6
  325.21573 0.9653 10
  326.22936 0.1889 2
  337.23107 0.1556 2
  339.21986 0.5746 6
  341.25934 0.4421 4
  343.26371 0.1667 2
  353.25867 0.3719 4
  355.23636 0.7063 7
  356.24442 0.1532 2
  359.26891 0.2174 2
  369.25443 0.5254 5
  370.26371 0.1162 1
  371.26785 3.1047 31
  372.27389 0.9359 9
  373.2795 0.1956 2
  375.26503 0.2034 2
  379.24659 0.1465 1
  384.94028 0.3393 3
  387.25987 1.0962 11
  388.26378 0.251 3
  389.27128 14.409 144
  390.27812 4.2619 43
  391.28013 0.807 8
  392.28657 0.1706 2
  393.25141 0.3051 3
  394.26023 0.1696 2
  397.24298 0.2778 3
  403.28065 0.2291 2
  405.27063 1.5933 16
  406.26782 0.3336 3
  407.27671 100 999
  408.28095 28.2417 282
  408.87212 0.1413 1
  409.27833 7.2365 72
  410.28518 1.0866 11
  411.26327 0.6084 6
  412.2717 0.1479 1
  421.29014 0.6989 7
  422.30216 0.1927 2
  425.28755 0.2314 2
  427.24692 1.6363 16
  428.25527 0.4235 4
  429.26301 2.9197 29
  430.26595 0.7804 8
  431.27935 0.1817 2
  437.29069 0.2219 2
  439.29799 25.852 258
  440.30537 7.5645 76
  441.31608 1.1811 12
  442.31734 0.1758 2
  443.26732 0.2524 3
  449.25917 0.1907 2
  461.27883 1.0814 11
  462.29262 0.3843 4
  465.23186 1.4526 15
  466.24159 0.4586 5
  467.24001 0.6368 6
  468.24184 0.1653 2
  469.25819 0.1618 2
  475.25992 2.0947 21
  476.271 0.7236 7
  477.28547 0.2355 2
  483.27234 0.3896 4
  487.22255 0.1522 2
  492.2524 0.3266 3
  497.24606 0.4462 4
  499.15794 0.1651 2
  519.27456 0.5003 5
  521.2674 0.9071 9
  522.26283 0.2454 2
  543.24286 0.5294 5
  544.24389 0.182 2
  551.23906 0.1413 1
  563.23925 0.3202 3
  565.2301 0.2273 2
  583.28893 0.6931 7
  584.28189 0.1501 1
  657.20976 0.4825 5
  658.21975 0.2144 2
  685.47489 0.1519 2
  815.54433 1.3522 14
  816.53298 0.8297 8
  817.55807 0.3286 3
  837.5091 26.92 269
  838.51161 14.7863 148
  839.5247 4.8898 49
  840.53195 1.3709 14
  841.53321 0.3024 3
  853.50528 0.2747 3
  859.51064 1.6604 17
  860.50049 0.8988 9
  861.51095 0.3124 3
  881.48054 0.4414 4
  882.48582 0.2614 3
  895.47711 0.3359 3
  896.48521 0.2254 2
  897.49353 0.2385 2
  905.51688 0.2223 2
  927.5027 0.3536 4
  928.48547 0.1558 2
  949.48494 0.1809 2
//