ACCESSION: MSBNK-MSSJ-MSJ00423
RECORD_TITLE: 3-O-Acetyl-16alpha-hydroxytrametenolic acid; ESI-QTOF; MS2; POSITIVE; [M+H]+; CID; 50 V
DATE: 2020.12.22
AUTHORS: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan.
LICENSE: CC BY
COPYRIGHT: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan.
COMMENT: The sample was injected by direct infusion.
COMMENT: This record was created by the financial support of MEXT/JSPS KAKENHI Grant Number 20HP8016 to the Mass Spectrometry Society of Japan.

CH$NAME: 3-O-Acetyl-16alpha-hydroxytrametenolic acid
CH$COMPOUND_CLASS: Non-natural product; Bile acid
CH$FORMULA: C₃₂H₅₀O₅
CH$EXACT_MASS: 514.36583
CH$SMILES: CC(=CCC[C@H]([C@H]1[C@@H](C[C@@]2([C@@]1(CCC3=C2CCC4[C@@]3(CC[C@@H](C4(C)C)OC(=O)C)C)C)C)O)C(=O)O)C
CH$IUPAC: InChI=1S/C32H50O5/c1-19(2)10-9-11-21(28(35)36)27-24(34)18-32(8)23-12-13-25-29(4,5)26(37-20(3)33)15-16-30(25,6)22(23)14-17-31(27,32)7/h10,21,24-27,34H,9,11-18H2,1-8H3,(H,35,36)/t21-,24-,25?,26+,27+,30-,31-,32+/m1/s1
CH$LINK: CAS 168293-13-8
CH$LINK: CHEMSPIDER 8133745
CH$LINK: INCHIKEY SRDNLMOBFKJOSD-COLBUHOESA-N
CH$LINK: PUBCHEM CID:9958136

AC$INSTRUMENT: X500R QTOF (AB Sciex LLC, USA)
AC$INSTRUMENT_TYPE: ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 V
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_M/Z 515.37310
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-05fr-1920000000-c5c7599e59c587fa42d0
PK$NUM_PEAK: 81
PK$PEAK: m/z int. rel.int.
  55.0548 0.44717 75
  57.0705 0.20132 34
  65.0392 0.07234 12
  67.0549 0.72371 122
  69.0705 0.7401 124
  77.0392 0.31705 53
  79.0549 0.71275 120
  81.0706 1.5124 254
  83.0862 0.51734 87
  91.0549 0.88423 149
  93.0705 2.35452 396
  95.0861 2.51856 423
  97.1018 0.27366 46
  105.0705 1.50557 253
  107.086 3.86561 650
  109.1017 2.53551 426
  111.081 0.24092 40
  117.0704 0.35141 59
  119.086 2.81691 474
  121.1016 4.74053 797
  123.081 0.36617 62
  123.1173 1.43732 242
  125.0966 0.26243 44
  128.0624 0.11353 19
  129.0704 0.32829 55
  131.0859 1.52845 257
  133.1016 2.36058 397
  135.0809 0.11686 20
  135.1172 2.16009 363
  137.1329 0.34063 57
  139.0758 0.20551 35
  142.0781 0.14732 25
  143.086 1.14867 193
  144.0937 0.1714 29
  145.1016 2.83138 476
  147.1171 1.94092 326
  149.1328 0.70472 118
  153.0914 0.23834 40
  155.0859 0.29663 50
  156.0937 0.18014 30
  157.1015 2.0224 340
  158.1093 0.24217 41
  159.1171 3.90723 657
  161.1327 1.80118 303
  163.1485 0.8492 143
  169.1015 0.62637 105
  171.1171 2.54263 427
  172.1249 0.22046 37
  173.1327 5.94302 999
  174.1405 0.28924 49
  175.1484 1.31402 221
  179.1433 0.19515 33
  183.1171 0.81736 137
  185.1327 2.59994 437
  186.1406 0.34392 58
  187.1483 3.96033 666
  189.164 0.73941 124
  195.1171 0.22057 37
  197.1327 1.44961 244
  198.1406 0.28265 48
  199.1483 2.24755 378
  200.1561 0.18289 31
  201.164 1.02262 172
  203.1797 0.22686 38
  209.1327 0.28325 48
  211.1483 1.48617 250
  212.1561 0.43799 74
  213.164 2.70175 454
  214.1717 0.41001 69
  215.1797 1.03261 174
  223.1482 0.30995 52
  225.1639 1.52366 256
  226.1717 0.31238 53
  227.1796 1.72175 289
  229.1952 0.94484 159
  237.164 0.41414 70
  239.1795 1.32217 222
  240.1872 0.21089 35
  241.1951 1.26348 212
  243.2108 0.30513 51
  251.1795 0.32582 55
//