ACCESSION: MSBNK-Nihon_Univ-NU000566
RECORD_TITLE: 3a,6b-Dihydroxy-5a-cholan-24-oic acid; LC-ESI-TOF; MS; Orifice voltage -30 V; Negative; In-suorce decay
DATE: 2016.03.20
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
COMMENT: In-suorce decay

CH$NAME: 3a,6b-Dihydroxy-5a-cholan-24-oic acid
CH$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$LINK: CHEMSPIDER 4446913
CH$LINK: INCHIKEY DGABKXLVXPYZII-COEWOFGRSA-N
CH$LINK: LIPIDBANK BBA0029

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$SPLASH: splash10-01p9-9012310220-bc11cda86ec9a2496639
PK$NUM_PEAK: 97
PK$PEAK: m/z int. rel.int.
  59.01626 14.8 148
  61.98625 61.7 616
  62.4033 2.6 26
  68.99521 26.1 261
  75.00918 30.2 302
  89.01998 100.0 999
  90.03892 3.1 31
  114.00105 1.6 16
  115.05282 1.6 16
  158.88794 1.3 13
  212.1083 17.0 170
  240.15721 2.4 24
  255.2748 5.9 59
  287.00111 1.7 17
  307.60842 2.1 21
  309.05815 0.3 3
  312.85455 1.5 15
  314.96492 3.4 34
  327.2763 0.6 6
  361.14223 1.7 17
  391.31057 55.2 551
  393.34301 3.2 32
  397.57453 4.6 46
  405.64336 0.2 2
  427.33292 8.8 88
  429.32933 3.0 30
  434.73369 0.7 7
  437.32187 29.6 296
  438.38696 10.6 106
  441.88931 2.1 21
  443.59947 2.1 21
  449.31375 1.6 16
  451.29904 1.0 10
  455.16431 0.7 7
  459.33285 4.3 43
  463.63268 3.4 34
  465.12558 2.8 28
  473.55943 2.6 26
  476.29028 1.9 19
  481.38847 11.5 115
  482.39337 4.3 43
  489.34651 1.4 14
  494.34801 4.0 40
  503.37157 3.3 33
  505.31197 0.9 9
  507.38309 0.9 9
  513.67942 2.7 27
  518.0886 2.4 24
  525.1286 1.3 13
  527.96819 3.3 33
  554.63443 2.0 20
  556.6924 4.1 41
  574.71415 2.5 25
  582.17584 1.9 19
  587.50325 4.5 45
  587.99297 3.6 36
  598.39507 0.8 8
  604.47102 2.7 27
  605.47217 1.3 13
  619.53274 1.1 11
  633.62466 1.2 12
  635.2865 4.4 44
  646.13474 4.1 41
  648.56429 1.7 17
  660.6441 3.9 39
  674.00932 3.9 39
  720.37653 3.1 31
  763.46732 1.3 13
  769.16115 1.4 14
  783.63903 40.6 406
  784.66235 23.7 237
  791.73288 1.7 17
  794.61737 1.4 14
  801.7653 5.2 52
  805.66992 4.7 47
  806.67973 2.3 23
  812.60763 6.1 61
  816.58687 3.7 37
  819.685 1.5 15
  823.97521 0.8 8
  827.05385 7.1 71
  831.54344 9.2 92
  835.79012 2.4 24
  840.90411 2.1 21
  847.26653 3.0 30
  863.701 5.6 56
  866.47944 2.6 26
  868.7404 2.5 25
  880.53688 8.6 86
  886.48703 2.3 23
  889.43474 3.9 39
  893.33625 4.5 45
  904.78859 4.0 40
  934.92429 2.6 26
  941.5872 3.2 32
  980.53205 9.0 90
  991.05836 1.4 14
//