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MassBank Record: NU000476

3b,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: NU000476
RECORD_TITLE: 3b,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$NAME: 3b,6b-Dihydroxy-5b-cholan-24-oic acid
CH$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$LINK: CHEMSPIDER 4446911
CH$LINK: INCHIKEY DGABKXLVXPYZII-UNSLZIRMSA-N
CH$LINK: LIPIDBANK BBA0027

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$SPLASH: splash10-03di-4911000000-5b5b7e5d087d5726cee0
PK$NUM_PEAK: 69
PK$PEAK: m/z int. rel.int.
  59.16785 0.653 7
  62.13428 1.6663 17
  63.18884 0.1495 1
  69.12557 31.9306 319
  70.1275 0.4042 4
  73.12976 0.1675 2
  75.12593 13.1578 131
  76.1282 0.3383 3
  85.1244 0.8354 8
  89.11528 1.592 16
  93.1199 0.2824 3
  99.08227 0.1752 2
  113.04881 100 999
  113.32758 0.6172 6
  113.6908 1.9619 20
  114.04672 2.568 26
  114.26416 0.7154 7
  115.04811 0.5264 5
  129.05941 0.378 4
  143.06387 0.1242 1
  145.04108 0.1864 2
  153.0571 0.9532 10
  154.99953 0.4353 4
  157.14491 0.115 1
  167.01118 1.9325 19
  173.02228 0.1923 2
  180.98655 0.1671 2
  181.97959 0.1694 2
  187.02502 0.146 1
  194.99486 0.141 1
  197.97172 0.1578 2
  199.02853 0.1969 2
  199.17372 0.1452 1
  210.98679 0.5354 5
  212.07732 1.6935 17
  213.08146 0.251 3
  225.00517 0.1619 2
  226.98163 1.171 12
  227.20547 0.3356 3
  241.21835 0.1975 2
  248.95864 11.7524 117
  249.96525 0.6639 7
  255.23298 0.7388 7
  256.23291 0.1169 1
  264.98638 0.2037 2
  283.26137 0.2797 3
  300.06693 0.1636 2
  302.97025 0.3434 3
  346.96029 0.2414 2
  384.93511 2.4447 24
  385.94422 0.1573 2
  391.28311 9.593 96
  392.28867 2.7951 28
  393.2984 0.4564 5
  423.31221 0.9396 9
  424.31333 0.2583 3
  438.94764 0.2564 3
  482.93526 0.1731 2
  489.28676 0.66 7
  490.29133 0.2143 2
  505.28213 0.2428 2
  520.91592 0.8942 9
  527.26624 0.4026 4
  587.29145 0.217 2
  604.37669 0.3388 3
  618.91873 0.2161 2
  656.89635 0.2027 2
  783.58642 0.2998 3
  805.57684 0.2024 2
//

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