ACCESSION: MSBNK-MSSJ-MSJ00422
RECORD_TITLE: 3-O-Acetyl-16alpha-hydroxytrametenolic acid; ESI-QTOF; MS2; POSITIVE; [M+H]+; CID; 40 V
DATE: 2020.12.21
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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V
AC$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$SPLASH: splash10-0072-0970100000-594c1fceb150a847fd55
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
  81.0706 1.01166 56
  93.0706 1.35717 75
  95.0862 2.10756 116
  105.0705 0.85418 47
  107.0861 2.66511 147
  109.1018 2.46521 136
  119.0861 1.91631 106
  121.1017 4.55828 252
  123.1174 1.72973 96
  131.086 0.90553 50
  133.1016 1.91729 106
  135.1172 2.54629 141
  143.0861 0.63373 35
  145.1017 2.06903 114
  147.1172 1.75103 97
  149.1329 0.97341 54
  157.1016 1.44156 80
  159.1172 3.43074 190
  161.1328 1.9319 107
  163.1486 1.35974 75
  171.1172 2.15974 119
  173.1328 5.88012 325
  175.1485 1.8789 104
  185.1328 2.57043 142
  187.1484 5.5892 309
  189.1641 1.37122 76
  197.1328 1.26327 70
  199.1484 2.47982 137
  201.1641 1.56664 87
  211.1484 1.47654 82
  213.1641 3.7894 209
  215.1797 1.89577 105
  225.1641 1.54605 85
  227.1797 2.78775 154
  229.1953 2.14614 119
  239.1796 1.63433 90
  241.1952 2.39923 133
  243.211 0.85851 47
  253.1952 2.1898 121
  255.2108 2.62924 145
  280.2185 0.62985 35
  281.2264 0.68002 38
  295.2416 18.08594 999
  296.2498 1.95136 108
  315.2315 0.83095 46
  355.2625 2.56339 142
  394.2854 1.06912 59
  395.2936 0.79696 44
  419.3296 1.25416 69
  437.3399 6.08076 336
  515.3896 2.07738 115
//