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MassBank Record: NU000466

3a,6b-Dihydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; Negative; Orifice voltage -30 V

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

ACCESSION: NU000466
RECORD_TITLE: 3a,6b-Dihydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; Negative; Orifice voltage -30 V
DATE: 2016.01.19 (Created 2015.02.04)
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$NAME: 3a,6b-Dihydroxy-5b-cholan-24-oic acid
CH$COMPOUND_CLASS: Natural Product; Bile acid
CH$FORMULA: C24H40O4
CH$EXACT_MASS: 392.29266
CH$SMILES: C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@H]([C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
CH$IUPAC: InChI=1S/C24H40O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16+,17-,18+,19+,20+,21-,23-,24-/m1/s1
CH$LINK: CHEMSPIDER 4446909
CH$LINK: INCHIKEY DGABKXLVXPYZII-PLYQRAMGSA-N
CH$LINK: LIPIDBANK BBA0025
CH$LINK: PUBCHEM CID:5283821

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 -30 V
AC$MASS_SPECTROMETRY: RING_VOLTAGE -10

PK$SPLASH: splash10-03fr-8910000000-c2cf64750506cbed699a
PK$NUM_PEAK: 103
PK$PEAK: m/z int. rel.int.
  51.19924 0.2039 2
  59.16666 3.4936 35
  61.14179 0.2542 3
  62.13387 5.5387 55
  63.1888 0.3431 3
  69.12548 22.6882 227
  70.12752 0.2777 3
  73.13787 0.6778 7
  75.12604 65.9394 659
  75.29199 0.2464 2
  75.34494 0.113 1
  75.36721 0.0852 1
  76.12777 1.922 19
  77.12591 0.4418 4
  85.12418 3.6632 37
  87.10193 0.097 1
  87.13694 0.2293 2
  89.11555 2.0218 20
  91.11672 0.2275 2
  93.11933 2.4127 24
  94.12063 0.1675 2
  95.06712 0.2305 2
  97.0404 0.3135 3
  99.08304 1.0926 11
  100.07779 0.3074 3
  101.13447 0.242 2
  107.1042 0.3047 3
  111.04032 0.3356 3
  113.0453 100 999
  113.31392 0.3636 4
  113.71105 0.4995 5
  114.0477 2.0721 21
  114.26979 0.3168 3
  115.0481 0.498 5
  117.1074 0.2546 3
  119.04673 0.277 3
  121.07999 0.3623 4
  123.06141 0.6454 6
  127.06178 0.1904 2
  129.05977 1.8949 19
  137.06248 0.4996 5
  139.06852 0.1662 2
  143.05669 0.2559 3
  143.13667 0.3975 4
  145.03156 0.4926 5
  151.07318 0.1553 2
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  163.13064 0.3389 3
  167.01223 1.1267 11
  169.07025 0.2095 2
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  212.07719 10.3513 103
  213.08179 1.4913 15
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  244.98678 0.4001 4
  248.95989 1.3423 13
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  344.98159 0.2193 2
  369.00572 0.1628 2
  391.28436 4.1366 41
  392.29296 1.2694 13
  393.30052 0.232 2
  394.98244 0.1491 1
  423.01891 0.2346 2
  423.3143 1.0333 10
  424.31651 0.2656 3
  437.29748 0.2663 3
  444.98206 0.1772 2
  489.28908 0.4054 4
  604.37899 0.2341 2
//

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