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MassBank Record: NU000427

3a,4b,12a-Trihydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; Negative; Orifice voltage -60 V

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: NU000427
RECORD_TITLE: 3a,4b,12a-Trihydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; Negative; Orifice voltage -60 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$NAME: 3a,4b,12a-Trihydroxy-5b-cholan-24-oic acid
CH$COMPOUND_CLASS: Natural Product; Bile acid
CH$FORMULA: C24H40O5
CH$EXACT_MASS: 408.28757
CH$SMILES: C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H]([C@@H]4O)O)C)O)C
CH$IUPAC: InChI=1S/C24H40O5/c1-13(4-9-21(27)28)15-7-8-16-14-5-6-17-22(29)19(25)10-11-23(17,2)18(14)12-20(26)24(15,16)3/h13-20,22,25-26,29H,4-12H2,1-3H3,(H,27,28)/t13-,14+,15-,16+,17-,18+,19-,20+,22-,23+,24-/m1/s1
CH$LINK: CHEMSPIDER 4446951
CH$LINK: INCHIKEY FRYVQXCDSBCDAU-AKDOOQIZSA-N
CH$LINK: LIPIDBANK BBA0077
CH$LINK: PUBCHEM CID:5283863
CH$LINK: COMPTOX DTXSID50926281

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$SPLASH: splash10-0a4i-3020900020-02c3c86c822e4038d4e4
PK$NUM_PEAK: 124
PK$PEAK: m/z int. rel.int.
  51.25475 0.3497 3
  59.22322 7.894 79
  60.22456 0.1498 1
  61.19244 0.3228 3
  62.18984 5.1732 52
  65.1648 0.1816 2
  69.17868 40.1461 401
  69.33671 0.0644 1
  70.1808 0.5817 6
  73.2026 0.6913 7
  79.11955 1.9078 19
  81.07322 0.6771 7
  85.1767 0.3074 3
  87.18696 0.3073 3
  89.16522 1.0833 11
  89.26552 0.1526 2
  93.16956 0.2195 2
  97.08952 0.1976 2
  99.13089 0.2248 2
  111.08455 0.1835 2
  113.08846 4.9359 49
  121.13679 0.3412 3
  125.09068 0.5797 6
  143.17867 0.1456 1
  148.18135 0.1397 1
  151.1212 0.507 5
  153.0961 0.5853 6
  155.037 0.6609 7
  157.18575 0.4057 4
  171.19359 0.1817 2
  199.21046 0.8141 8
  205.19558 0.187 2
  212.10897 3.0899 31
  213.11254 0.6577 7
  214.10672 0.1396 1
  221.19132 0.2409 2
  225.21618 0.4017 4
  227.22896 2.6504 26
  228.23528 0.4558 5
  233.18568 0.365 4
  239.22935 0.3623 4
  241.24412 1.5317 15
  242.24416 0.3321 3
  248.98976 0.2348 2
  250.17153 0.4983 5
  251.20656 0.182 2
  253.23926 2.9623 30
  254.249 0.6672 7
  255.25503 6.5123 65
  256.26 1.0898 11
  257.26694 0.1634 2
  265.17345 0.579 6
  267.25673 0.4737 5
  269.27094 0.6698 7
  270.27734 0.1334 1
  275.1943 0.1774 2
  277.21246 0.1662 2
  279.25328 0.6183 6
  280.27883 0.2233 2
  281.26582 1.9921 20
  282.27244 0.4018 4
  283.28363 2.76 28
  284.28821 0.5718 6
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  389.27804 0.1936 2
  391.28803 0.532 5
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  395.25829 0.1172 1
  407.27755 100 999
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  408.79303 0.1354 1
  409.28381 5.3166 53
  410.29813 0.5771 6
  429.2632 1.321 13
  430.26943 0.346 3
  439.30438 0.2303 2
  443.25092 0.7463 7
  444.26672 0.2056 2
  445.24904 0.2918 3
  461.27975 2.1179 21
  462.29136 0.7338 7
  465.23562 0.5931 6
  467.24361 0.2342 2
  475.25889 1.827 18
  476.26708 0.5628 6
  483.26821 0.1301 1
  489.27621 0.9722 10
  490.28753 0.2938 3
  497.25925 0.3599 4
  505.27446 0.4343 4
  511.25614 0.1897 2
  519.28023 0.233 2
  527.27959 0.1751 2
  543.24554 0.5267 5
  544.24668 0.2 2
  663.48671 0.2289 2
  685.48189 0.1691 2
  793.43891 0.3599 4
  794.43989 0.181 2
  797.53592 0.1733 2
  799.54159 0.213 2
  815.52832 17.6256 176
  816.52982 9.56 96
  817.54509 3.0172 30
  818.55371 0.8168 8
  821.47942 0.259 3
  837.51437 6.0317 60
  838.51443 3.2852 33
  839.53305 1.225 12
  840.53004 0.3606 4
  859.51441 0.399 4
  860.49822 0.224 2
//

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