ACCESSION: MSBNK-MSSJ-MSJ00396
RECORD_TITLE: 3-O-Acetyl-16alpha-hydroxydehydrotrametenolic acid; ESI-QTOF; MS2; POSITIVE; [M+H]+; CID; 60 V
DATE: 2021.01.16
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$NAME: 3-O-Acetyl-16alpha-hydroxydehydrotrametenolic acid
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C₃₂H₄₈O₅
CH$EXACT_MASS: 512.35018
CH$SMILES: CC(=CCC[C@H]([C@H]1[C@@H](C[C@@]2([C@@]1(CC=C3C2=CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)OC(=O)C)C)C)C)O)C(=O)O)C
CH$IUPAC: InChI=1S/C32H48O5/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/h10,12,14,21,24-27,34H,9,11,13,15-18H2,1-8H3,(H,35,36)/t21-,24-,25+,26+,27+,30-,31-,32+/m1/s1
CH$LINK: CAS 168293-14-9
CH$LINK: CHEMSPIDER 57257130
CH$LINK: INCHIKEY DLBLMTCYISHWGP-KOCSMGCBSA-N
CH$LINK: PUBCHEM CID:15226714

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$FOCUSED_ION: PRECURSOR_M/Z 513.357452
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0702-1960000000-68ac318a504724fc9ba2
PK$NUM_PEAK: 100
PK$PEAK: m/z int. rel.int.
  55.0555 0.66229 186
  57.0712 0.1653 46
  67.0557 0.63432 178
  69.0713 0.56736 160
  77.0401 0.39939 112
  79.0558 0.71273 200
  81.0715 0.91448 257
  83.0871 0.27596 78
  91.0559 1.23421 347
  93.0715 1.46774 413
  95.0871 1.47213 414
  105.0715 1.57163 442
  107.0871 1.69614 477
  109.1028 0.70053 197
  111.0821 0.15575 44
  115.0559 0.16543 47
  117.0716 0.53153 149
  119.0871 1.98098 557
  121.1028 0.9695 273
  123.1185 0.24649 69
  128.0637 0.34692 98
  129.0715 0.62443 176
  130.0794 0.20806 59
  131.0872 1.55465 437
  133.1028 1.12234 316
  135.1184 0.45845 129
  141.0715 0.41306 116
  142.0793 0.66595 187
  143.0872 1.68434 474
  144.0949 0.31207 88
  145.1028 2.95549 831
  147.1185 0.63603 179
  153.0716 0.19172 54
  154.0794 0.18409 52
  155.0872 1.24978 351
  156.095 0.67937 191
  157.1028 2.67131 751
  158.1107 0.31991 90
  159.1184 1.98287 558
  161.1341 0.29217 82
  165.0716 0.2082 59
  166.0795 0.13873 39
  167.0872 0.59252 167
  168.0951 0.40206 113
  169.1028 2.14536 603
  170.1107 0.6544 184
  171.1185 1.97122 554
  172.1263 0.28196 79
  173.1342 1.04431 294
  179.0872 0.40857 115
  180.095 0.27558 77
  181.1029 1.51225 425
  182.1108 0.6668 188
  183.1185 2.45416 690
  184.1263 0.78259 220
  185.1342 1.56732 441
  187.1498 0.46539 131
  193.1029 0.75327 212
  194.1107 0.48922 138
  195.1185 2.17693 612
  196.1265 0.66322 187
  197.1342 1.7749 499
  198.142 0.30784 87
  199.1499 0.82772 233
  201.1655 0.25888 73
  207.1186 0.6065 171
  208.1264 0.85343 240
  209.1342 2.36188 664
  210.1421 1.41975 399
  211.1499 1.63873 461
  212.1576 0.15195 43
  213.1654 0.31424 88
  221.1343 0.79616 224
  222.1421 0.48455 136
  223.1499 3.23532 910
  224.1578 0.4538 128
  225.1656 1.74944 492
  226.1734 0.27095 76
  227.1813 0.16868 47
  235.1499 1.60113 450
  236.1578 0.482 136
  237.1656 1.86742 525
  238.1734 0.25578 72
  239.1813 0.47495 134
  241.1969 0.2335 66
  249.1657 0.77674 218
  250.1734 0.61872 174
  251.1812 1.54474 434
  252.1891 0.13064 37
  253.1968 0.2904 82
  263.1812 3.55257 999
  264.1891 0.31823 89
  265.1967 0.34081 96
  277.1968 0.21361 60
  278.2046 2.8179 792
  279.2124 2.18408 614
  293.228 2.04713 576
  294.236 0.23 65
  339.2332 0.26259 74
  353.2489 0.38631 109
//