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MassBank Record: NU000542

3a,6a,7a,12a-Tetrahydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; Orifice voltage -60 V; Negative; In-suorce decay

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

ACCESSION: NU000542
RECORD_TITLE: 3a,6a,7a,12a-Tetrahydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; Orifice voltage -60 V; Negative; In-suorce decay
DATE: 2016.01.15
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
COMMENT: In-suorce decay

CH$NAME: 3a,6a,7a,12a-Tetrahydroxy-5b-cholan-24-oic acid
CH$COMPOUND_CLASS: Natural Product; Bile acid
CH$FORMULA: C24H40O6
CH$EXACT_MASS: 424.28249
CH$SMILES: C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H]([C@@H]([C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)O)C
CH$IUPAC: InChI=1S/C24H40O6/c1-12(4-7-19(27)28)14-5-6-15-20-16(11-18(26)24(14,15)3)23(2)9-8-13(25)10-17(23)21(29)22(20)30/h12-18,20-22,25-26,29-30H,4-11H2,1-3H3,(H,27,28)/t12-,13-,14-,15+,16+,17+,18+,20+,21-,22+,23-,24-/m1/s1
CH$LINK: CHEMSPIDER 4446985
CH$LINK: INCHIKEY COCMFMBNEAMQMA-NQTCFNIESA-N
CH$LINK: LIPIDBANK BBA0118
CH$LINK: PUBCHEM CID:5283897

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$SPLASH: splash10-00dj-2000900060-79d896862e39b0e38812
PK$NUM_PEAK: 83
PK$PEAK: m/z int. rel.int.
  59.00765 4.9 49
  61.98088 22.0 220
  68.9897 6.6 66
  80.91139 0.3 3
  87.03894 1.0 10
  89.01763 11.1 111
  96.95593 4.4 44
  98.94537 4.0 40
  100.93882 0.9 9
  112.9879 1.1 11
  157.12699 1.4 14
  171.1436 0.6 6
  212.07785 3.5 35
  213.0826 0.3 3
  227.1996 1.3 13
  239.07257 0.6 6
  241.21913 0.7 7
  253.21463 1.3 13
  255.24009 3.3 33
  256.23874 0.5 5
  265.16273 0.3 3
  269.2585 0.5 5
  281.25145 1.3 13
  282.26604 0.2 2
  283.27475 1.2 12
  311.17386 0.5 5
  325.20669 0.3 3
  339.2396 0.3 3
  407.29052 4.4 44
  408.29691 1.4 14
  409.29519 0.4 4
  421.26947 3.2 32
  422.28802 0.7 7
  423.26681 100.0 999
  424.27712 30.8 308
  425.28652 5.7 57
  437.29109 1.7 17
  438.31562 0.5 5
  439.30762 0.5 5
  445.26008 0.8 8
  453.30093 0.5 5
  454.34219 0.2 2
  455.31413 2.3 23
  456.32146 0.7 7
  457.29886 0.3 3
  459.25534 13.9 139
  460.27652 3.6 36
  461.25129 4.3 43
  465.29184 0.3 3
  467.34239 0.4 4
  481.24592 1.2 12
  482.26619 0.4 4
  483.27991 0.4 4
  486.28585 0.3 3
  513.31539 1.9 19
  514.32458 0.5 5
  535.29753 0.7 7
  679.53607 0.4 4
  829.58154 0.4 4
  830.59081 0.3 3
  831.58087 3.6 36
  832.58811 2.0 20
  845.55369 2.2 22
  846.55543 1.6 16
  847.55463 55.3 552
  848.56683 30.0 300
  849.56943 10.7 107
  855.68332 0.2 2
  857.02466 0.1 1
  858.94772 0.1 1
  859.60404 0.2 2
  861.58713 1.1 11
  867.58407 0.4 4
  868.61017 0.2 2
  869.57101 7.9 79
  870.56076 7.9 79
  874.67315 0.2 2
  875.63889 0.2 2
  883.57964 0.7 7
  884.59672 0.4 4
  885.58818 0.2 2
  889.57974 0.2 2
  891.58499 0.4 4
//

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