ACCESSION: MSBNK-Nihon_Univ-NU000385
RECORD_TITLE: 2b,3a-Dihydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; Negative; Orifice voltage -150 V
DATE: 2016.01.19 (Created 2014.12.05)
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$NAME: 2b,3a-Dihydroxy-5b-cholan-24-oic acid
CH$NAME: LMST04010021
CH$COMPOUND_CLASS: Natural Product; Bile acids
CH$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]2CC[C@H]4[C@@]3(C[C@@H]([C@H](C4)O)O)C)C
CH$IUPAC: InChI=1S/C24H40O4/c1-14(4-9-22(27)28)17-7-8-18-16-6-5-15-12-20(25)21(26)13-24(15,3)19(16)10-11-23(17,18)2/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16+,17-,18+,19+,20+,21+,23-,24+/m1/s1
CH$LINK: CHEMSPIDER 4446905
CH$LINK: INCHIKEY XKHVNTXVBMJZFA-HATFSDQTSA-N
CH$LINK: LIPIDBANK BBA0021
CH$LINK: PUBCHEM CID:5283817

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 -150 V
AC$MASS_SPECTROMETRY: RING_VOLTAGE -10

PK$SPLASH: splash10-0006-2109300010-33bea01c082fe9bd69e2
PK$NUM_PEAK: 225
PK$PEAK: m/z int. rel.int.
  58.01345 1.8285 18
  59.0495 0.6514 7
  60.00348 6.517 65
  61.01111 0.9976 10
  62.02251 9.1948 92
  63.99491 7.7656 78
  65.00695 0.9888 10
  69.02702 2.9012 29
  70.5422 0.1952 2
  73.03199 0.5961 6
  75.03354 0.6203 6
  75.99056 0.4607 5
  78.94519 6.248 62
  79.97948 7.6704 77
  80.94101 7.181 72
  81.37611 0.1504 2
  81.97761 0.1654 2
  83.07449 0.6573 7
  85.04555 6.268 63
  89.04046 1.0527 11
  95.96814 1.8815 19
  96.97489 2.1484 21
  99.02175 1.8236 18
  102.97037 0.2869 3
  109.01676 0.4596 5
  110.98784 1.2272 12
  113.00165 11.1605 111
  116.00878 1.4644 15
  117.05818 0.5618 6
  118.0419 0.454 5
  119.06187 1.6256 16
  123.09419 0.357 4
  126.9148 1.4324 14
  129.02098 2.9049 29
  130.96914 0.406 4
  139.03991 0.4573 5
  143.03549 0.8488 8
  148.05406 0.3942 4
  149.01638 0.3141 3
  154.98048 0.4604 5
  167.00105 2.514 25
  169.0022 1.3929 14
  171.09234 0.4109 4
  173.00926 1.8866 19
  178.97391 1.2943 13
  180.98197 0.6953 7
  183.01717 3.0324 30
  189.12628 0.6361 6
  195.02288 0.4907 5
  197.01957 0.5226 5
  197.96369 1.2641 13
  199.01812 0.4336 4
  210.98159 1.6901 17
  212.08728 0.5283 5
  217.12905 0.3378 3
  218.11144 0.2066 2
  223.01266 0.6289 6
  225.05028 0.5543 6
  227.19488 0.9318 9
  228.97495 0.7538 8
  235.02495 0.5806 6
  247.05592 1.1633 12
  248.95853 3.8276 38
  249.96382 0.5974 6
  253.18873 0.5047 5
  255.22774 0.7243 7
  261.04142 0.3444 3
  283.26224 0.7005 7
  297.28843 1.853 19
  299.21206 0.3528 4
  301.07031 0.4126 4
  311.17516 0.6689 7
  313.25787 0.692 7
  314.94995 0.2731 3
  317.28663 0.3046 3
  325.18754 0.5836 6
  327.26323 0.4177 4
  329.30275 0.4354 4
  336.32341 0.4462 4
  339.20451 0.5881 6
  341.25907 1.548 15
  343.26523 1.571 16
  344.27052 0.417 4
  353.27348 0.4084 4
  355.27017 0.5949 6
  359.25808 4.5599 46
  360.26413 1.1911 12
  363.26825 0.6561 7
  365.28168 0.83 8
  369.27994 0.3891 4
  371.25316 1.2498 12
  372.27585 0.7505 7
  373.27718 5.7844 58
  374.27985 1.5276 15
  375.28387 0.7435 7
  378.29252 0.2706 3
  379.23304 0.4389 4
  380.23218 0.4301 4
  381.24414 39.0574 390
  382.24593 11.1031 111
  383.24903 2.0948 21
  384.29965 0.2519 3
  389.27197 2.6269 26
  390.26096 0.7476 7
  391.28617 100 999
  391.83427 0.4385 4
  392.28938 29.6121 296
  393.29387 6.7869 68
  394.26454 0.935 9
  395.25985 1.4693 15
  396.26813 0.4874 5
  397.27771 0.7155 7
  398.31209 0.4464 4
  401.30523 0.1852 2
  403.27926 0.3485 3
  405.29373 0.5922 6
  407.31322 0.4548 5
  409.24235 3.1703 32
  410.24443 4.9796 50
  411.24773 14.9026 149
  412.25227 4.4036 44
  413.27 2.9809 30
  414.265 1.0372 10
  417.19699 0.639 6
  421.2998 0.9173 9
  422.2923 0.4365 4
  423.31022 20.1863 202
  424.31723 5.5723 56
  425.33758 1.3731 14
  429.30915 0.3747 4
  431.31409 0.4768 5
  433.29917 0.4911 5
  445.29289 4.9298 49
  446.3008 1.7251 17
  447.28491 0.82 8
  449.2439 0.6308 6
  450.31879 2.4912 25
  451.33237 1.7857 18
  452.24681 0.801 8
  453.22491 1.0615 11
  455.25972 0.861 9
  459.29249 0.786 8
  463.24157 1.0582 11
  464.24418 2.3548 24
  465.26058 1.3482 13
  466.329 0.398 4
  467.27124 0.9502 9
  476.28283 0.839 8
  485.28959 4.2728 43
  486.28977 1.4604 15
  487.25196 2.1317 21
  489.28347 1.0798 11
  491.07103 0.5966 6
  498.3065 0.8402 8
  499.17515 1.8796 19
  500.14999 0.8177 8
  505.06495 0.4014 4
  513.30996 2.0618 21
  514.32523 0.7168 7
  519.25547 1.2157 12
  521.29873 0.9304 9
  527.27666 1.278 13
  529.29495 0.2996 3
  533.35671 0.7553 8
  535.53661 0.8901 9
  541.27998 1.5938 16
  542.28136 0.5649 6
  543.28366 0.6081 6
  547.37106 0.5069 5
  553.30213 0.3775 4
  555.21682 0.4219 4
  561.2739 0.917 9
  563.55203 1.3498 13
  571.25892 0.7948 8
  575.29454 0.7947 8
  579.34436 0.4581 5
  615.29116 0.5757 6
  617.28088 0.4863 5
  629.30141 0.7493 7
  635.27344 0.1371 1
  649.49306 0.6025 6
  651.32669 0.7577 8
  683.29439 0.5427 5
  711.41469 0.5001 5
  723.31595 0.4122 4
  759.33575 0.5206 5
  760.39168 0.2082 2
  773.31655 0.3979 4
  783.57646 0.3161 3
  805.55292 17.9376 179
  806.57352 9.8004 98
  807.56127 3.1866 32
  809.01889 0.3676 4
  827.51094 3.0862 31
  828.56231 1.7569 18
  829.52947 0.6736 7
  847.49791 0.4395 4
  849.52345 2.448 24
  850.51994 1.308 13
  851.51701 0.5037 5
  861.34687 0.3598 4
  861.79659 0.236 2
  864.70532 0.1814 2
  869.51195 1.0732 11
  871.49399 0.8016 8
  872.50326 0.5409 5
  880.9657 0.3305 3
  881.52548 1.1295 11
  882.52303 0.6571 7
  883.59121 0.2587 3
  886.88735 0.1486 1
  903.53081 1.0291 10
  923.49551 0.6077 6
  925.53802 0.9226 9
  927.52894 0.5133 5
  930.92379 0.421 4
  931.46323 0.1645 2
  935.51396 0.7066 7
  954.42411 0.1124 1
  955.66236 0.1049 1
  957.52123 0.6486 6
  979.48864 0.4903 5
  981.4443 0.2886 3
  993.38622 0.4391 4
  999.56114 0.4581 5
//