ACCESSION: MSBNK-Nihon_Univ-NU000451
RECORD_TITLE: 6a-Hydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; Negative; Orifice voltage -30 V
DATE: 2016.01.19 (Created 2015.02.03)
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$NAME: 6a-Hydroxy-5b-cholan-24-oic acid
CH$COMPOUND_CLASS: Natural Product; Bile acid
CH$FORMULA: C₂₄H₄₀O₃
CH$EXACT_MASS: 376.29775
CH$SMILES: C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H]([C@H]4[C@@]3(CCCC4)C)O)C
CH$IUPAC: InChI=1S/C24H40O3/c1-15(7-10-22(26)27)17-8-9-18-16-14-21(25)20-6-4-5-12-23(20,2)19(16)11-13-24(17,18)3/h15-21,25H,4-14H2,1-3H3,(H,26,27)/t15-,16+,17-,18+,19+,20+,21+,23-,24-/m1/s1
CH$LINK: CHEMSPIDER 4446892
CH$LINK: INCHIKEY AOZMFMMOEOBOTA-ZXJFLWJTSA-N
CH$LINK: LIPIDBANK BBA0007
CH$LINK: PUBCHEM CID:5283804

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$SPLASH: splash10-03di-5900000000-a7f0323955f36800222d
PK$NUM_PEAK: 55
PK$PEAK: m/z int. rel.int.
  58.95942 1.0892 11
  61.9353 2.8952 29
  62.99263 0.1741 2
  68.94732 28.5004 285
  69.95199 0.3983 4
  72.96328 0.2813 3
  74.96432 27.2352 272
  75.1306 0.0734 1
  75.96883 0.7917 8
  76.97079 0.1968 2
  78.87691 0.2447 2
  80.87559 0.2487 2
  84.98796 1.9175 19
  88.98799 0.3497 3
  93.00059 0.2079 2
  98.975 0.1518 2
  99.97073 0.1533 2
  112.96179 100 999
  113.16587 0.3925 4
  113.23101 0.8589 9
  113.60911 0.9259 9
  113.96415 1.9591 20
  114.96712 0.4979 5
  118.97029 0.1493 1
  121.00992 0.14 1
  122.99108 0.1836 2
  128.99749 0.8501 8
  137.01096 0.1386 1
  144.99143 0.2478 2
  154.96193 0.2159 2
  162.97397 0.2027 2
  166.984 1.5707 16
  172.99864 0.3677 4
  181.96119 0.1854 2
  183.01799 0.233 2
  194.98435 0.2112 2
  199.01554 0.1642 2
  210.98142 0.5033 5
  212.0702 1.5005 15
  213.07284 0.2108 2
  226.99045 1.0443 10
  227.19177 0.1644 2
  244.98417 0.1693 2
  248.95676 4.7385 47
  249.96403 0.2267 2
  255.23258 0.3056 3
  264.99375 0.2356 2
  271.00358 0.223 2
  281.0197 0.2252 2
  302.04691 0.2674 3
  302.97289 0.1855 2
  325.01405 0.1939 2
  375.28953 1.6991 17
  376.29506 0.4917 5
  384.93785 0.4189 4
//