ACCESSION: MSBNK-MSSJ-MSJ00424
RECORD_TITLE: 3-O-Acetyl-16alpha-hydroxytrametenolic acid; ESI-QTOF; MS2; POSITIVE; [M+H]+; CID; 60 V
DATE: 2021.02.08
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 V
AC$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$SPLASH: splash10-0aba-2920000000-b45f8ea231749a0fa130
PK$NUM_PEAK: 91
PK$PEAK: m/z int. rel.int.
  43.0548 0.064 17
  55.0548 0.656 175
  57.0705 0.201 54
  65.0392 0.131 35
  67.0548 1.093 292
  69.0705 0.835 223
  77.0392 0.621 166
  79.0549 1.222 326
  81.0705 1.746 466
  83.0862 0.370 99
  91.0548 1.762 470
  93.0705 2.960 790
  95.0861 2.259 603
  97.1018 0.144 38
  103.0548 0.111 30
  105.0704 2.474 661
  107.0860 3.713 992
  109.1017 1.731 462
  111.0809 0.187 50
  115.0547 0.142 38
  117.0704 0.647 173
  119.0860 3.227 862
  121.1016 3.160 844
  123.0810 0.278 74
  123.1173 0.744 199
  125.0965 0.153 41
  128.0625 0.260 69
  129.0703 0.632 169
  130.0782 0.168 45
  131.0859 2.188 584
  133.1015 2.058 549
  135.1171 1.139 304
  137.1330 0.128 34
  141.0702 0.198 53
  142.0780 0.373 100
  143.0859 1.650 441
  144.0937 0.401 107
  145.1015 3.061 817
  147.1171 1.384 370
  149.1328 0.308 82
  155.0859 0.469 125
  156.0937 0.439 117
  157.1014 2.148 574
  158.1092 0.491 131
  159.1171 3.113 831
  161.1327 1.055 282
  163.1484 0.279 75
  169.1015 0.827 221
  170.1093 0.284 76
  171.1171 2.113 564
  172.1250 0.282 75
  173.1326 3.741 999
  174.1405 0.233 62
  175.1483 0.573 153
  181.1014 0.189 51
  182.1092 0.180 48
  183.1170 0.952 254
  184.1248 0.214 57
  185.1327 1.748 467
  186.1405 0.304 81
  187.1483 1.736 464
  189.1640 0.228 61
  195.1170 0.294 79
  196.1249 0.207 55
  197.1326 1.258 336
  198.1405 0.293 78
  199.1483 1.461 390
  201.1640 0.397 106
  209.1327 0.267 71
  210.1405 0.169 45
  211.1482 1.090 291
  212.1561 0.357 95
  213.1639 1.287 344
  214.1719 0.282 75
  215.1796 0.320 86
  223.1481 0.255 68
  225.1639 1.004 268
  226.1717 0.262 70
  227.1796 0.714 191
  229.1951 0.208 56
  237.1638 0.466 124
  239.1794 0.666 178
  241.1951 0.410 109
  251.1794 0.225 60
  252.1872 0.411 110
  253.1950 0.942 252
  255.2107 0.253 67
  265.1949 0.475 127
  280.2183 0.490 131
  281.2262 0.659 176
  295.2416 1.106 295
//