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MassBank Record: NU000422

3b,4b,7a-Trihydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; Negative; -60 V

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

ACCESSION: NU000422
RECORD_TITLE: 3b,4b,7a-Trihydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; Negative; -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$NAME: 3b,4b,7a-Trihydroxy-5b-cholan-24-oic acid
CH$COMPOUND_CLASS: Natural Product; Bile acid
CH$FORMULA: C24H40O5
CH$EXACT_MASS: 408.28757
CH$SMILES: C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@@H]([C@@H]4O)O)C)O)C
CH$IUPAC: InChI=1S/C24H40O5/c1-13(4-7-20(27)28)14-5-6-15-21-16(8-10-23(14,15)2)24(3)11-9-18(25)22(29)17(24)12-19(21)26/h13-19,21-22,25-26,29H,4-12H2,1-3H3,(H,27,28)/t13-,14-,15+,16+,17-,18+,19-,21+,22-,23-,24-/m1/s1
CH$LINK: CHEMSPIDER 4446936
CH$LINK: INCHIKEY AIHWGPJJINPTRP-HDTBEFIJSA-N
CH$LINK: LIPIDBANK BBA0061
CH$LINK: PUBCHEM CID:5283848

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$SPLASH: splash10-066r-9100700020-efc5dac7d66645370510
PK$NUM_PEAK: 81
PK$PEAK: m/z int. rel.int.
  51.25142 0.913 9
  59.21985 0.2848 3
  61.18823 1.1525 12
  62.18597 4.3264 43
  69.17468 100 999
  69.3841 0.6641 7
  69.73798 0.9013 9
  70.17623 1.4096 14
  73.17699 0.9474 9
  79.11482 2.5288 25
  85.13463 0.0998 1
  85.16884 0.2425 2
  89.1601 0.4007 4
  97.08204 0.4927 5
  99.12358 0.3814 4
  111.08009 0.2274 2
  113.0807 11.1289 111
  114.08493 0.2623 3
  125.08251 1.2033 12
  153.08584 1.2181 12
  155.02557 3.2324 32
  157.17461 0.1867 2
  167.03742 0.5383 5
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  187.03436 0.4894 5
  199.19824 0.2188 2
  212.09577 1.8653 19
  213.09734 0.1923 2
  227.21395 0.5904 6
  241.23094 0.2779 3
  248.96966 1.7527 18
  253.22437 0.321 3
  255.24076 1.2801 13
  256.2449 0.2282 2
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  281.2519 0.2734 3
  283.26838 0.4728 5
  297.1546 0.2139 2
  311.16176 0.5151 5
  325.18087 0.4939 5
  339.19668 0.3498 3
  362.932 0.2661 3
  407.25048 47.8794 478
  408.25475 13.4652 135
  409.25693 2.2354 22
  410.27005 0.2847 3
  429.23646 0.8458 8
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  439.26991 15.3676 154
  440.2764 4.4489 44
  441.28651 0.7818 8
  443.22124 0.6188 6
  445.22509 0.2025 2
  453.25471 1.7018 17
  454.26202 0.5539 6
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  465.20162 0.4698 5
  467.21209 0.1799 2
  475.22675 3.2036 32
  476.2354 1.0555 11
  477.24926 0.2341 2
  497.21691 0.3521 4
  521.23348 0.3431 3
  543.20475 0.915 9
  544.20948 0.3336 3
  561.27305 0.3208 3
  583.253 0.2311 2
  611.36523 0.3384 3
  611.85999 0.208 2
  657.16615 0.3511 4
  815.47494 12.5834 126
  816.47643 6.9249 69
  817.49385 2.2153 22
  818.50411 0.6091 6
  837.45845 6.8585 69
  838.45896 3.702 37
  839.47398 1.3222 13
  840.47491 0.3893 4
  859.45527 0.2566 3
  905.46447 0.2298 2
//

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