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MassBank Record: NU000461

3a,6a-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: NU000461
RECORD_TITLE: 3a,6a-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$NAME: 3a,6a-Dihydroxy-5b-cholan-24-oic acid
CH$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$LINK: CHEMSPIDER 4446908
CH$LINK: INCHIKEY DGABKXLVXPYZII-SIBKNCMHSA-N
CH$LINK: LIPIDBANK BBA0024
CH$LINK: PUBCHEM CID:5283820

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$SPLASH: splash10-03di-6900000000-4fd08adbf84490eccc8d
PK$NUM_PEAK: 63
PK$PEAK: m/z int. rel.int.
  50.96323 0.1385 1
  58.95952 1.9227 19
  60.93956 0.195 2
  61.93503 4.6295 46
  62.99299 0.2221 2
  68.94742 26.3266 263
  69.9521 0.3826 4
  72.96293 0.3909 4
  74.96443 40.8532 408
  75.96876 1.0928 11
  76.97128 0.2938 3
  78.87721 0.2033 2
  80.8758 0.1932 2
  84.98789 2.7192 27
  88.98741 0.6168 6
  93.00058 0.5097 5
  96.92808 0.1813 2
  98.97457 0.2303 2
  99.96977 0.2317 2
  107.00956 0.19 2
  110.95216 0.2182 2
  112.96142 100 999
  113.16574 0.3319 3
  113.2303 0.8535 9
  113.62102 0.7967 8
  113.96457 1.7952 18
  114.96633 0.5291 5
  117.03078 0.191 2
  118.97103 0.2764 3
  121.00886 0.2627 3
  122.99198 0.351 4
  128.9969 1.1159 11
  137.0106 0.2682 3
  144.98932 0.3172 3
  157.11239 0.174 2
  162.97376 0.3504 4
  166.9841 1.2715 13
  172.99879 0.5341 5
  178.96751 0.2519 3
  181.96365 0.1999 2
  183.0171 0.2926 3
  194.98239 0.2987 3
  199.01602 0.1601 2
  205.15509 0.2208 2
  210.98441 0.4678 5
  212.06995 2.6621 27
  213.07171 0.3883 4
  214.07033 0.1808 2
  227.00138 0.9948 10
  227.19407 0.2515 3
  228.97211 0.1846 2
  244.98666 0.2224 2
  248.95718 2.4559 25
  255.23292 0.3773 4
  264.99699 0.2019 2
  271.00252 0.2931 3
  281.02031 0.3049 3
  294.99302 0.1569 2
  325.01624 0.2436 2
  391.282 1.0598 11
  392.29064 0.3325 3
  423.01641 0.1726 2
  423.31612 0.3711 4
//

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