ACCESSION: MSBNK-MSSJ-MSJ00301
RECORD_TITLE: Pachymic acid; ESI-QTOF; MS2; POSITIVE; [M+H]+; CID; 60 V
DATE: 2020.10.19
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$NAME: Pachymic acid
CH$COMPOUND_CLASS: Non-natural product; Triterpenoid
CH$FORMULA: C₃₃H₅₂O₅
CH$EXACT_MASS: 528.38148
CH$SMILES: CC(C)C(=C)CC[C@H]([C@H]1[C@@H](C[C@@]2([C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)OC(=O)C)C)C)C)O)C(=O)O
CH$IUPAC: InChI=1S/C33H52O5/c1-19(2)20(3)10-11-22(29(36)37)28-25(35)18-33(9)24-12-13-26-30(5,6)27(38-21(4)34)15-16-31(26,7)23(24)14-17-32(28,33)8/h19,22,25-28,35H,3,10-18H2,1-2,4-9H3,(H,36,37)/t22-,25-,26+,27+,28+,31-,32-,33+/m1/s1
CH$LINK: CAS 29070-92-6
CH$LINK: CHEBI 80885
CH$LINK: CHEMSPIDER 4588502
CH$LINK: INCHIKEY VDYCLYGKCGVBHN-DRCQUEPLSA-N
CH$LINK: PUBCHEM CID:5484385

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$FOCUSED_ION: PRECURSOR_M/Z 529.38875
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0ab9-2920000000-d19e58ccaf8c0d3ea95a
PK$NUM_PEAK: 97
PK$PEAK: m/z int. rel.int.
  55.0544 1.27898 372
  57.0701 0.31817 92
  65.0389 0.11813 34
  67.0545 1.00638 292
  69.0702 0.97059 282
  71.0858 0.14286 42
  77.0389 0.48445 141
  79.0545 1.01492 295
  81.0701 1.59407 463
  83.0858 0.41242 120
  91.0545 1.44529 420
  93.0701 2.174 632
  95.0858 1.95925 569
  97.1015 0.51061 148
  105.0701 2.08504 606
  107.0858 3.43735 999
  109.1014 2.03099 590
  111.0808 0.12845 37
  115.0545 0.12308 36
  117.0701 0.5456 159
  119.0858 3.36771 979
  121.1014 2.77172 806
  123.1171 0.77434 225
  125.0964 0.19137 56
  128.0624 0.21532 63
  129.0701 0.52575 153
  130.0779 0.13381 39
  131.0858 1.81631 528
  133.1015 2.07311 603
  135.1172 1.2216 355
  137.0964 0.12479 36
  137.1327 0.13703 40
  141.0702 0.16567 48
  142.0781 0.31739 92
  143.0858 1.43525 417
  144.0937 0.3363 98
  145.1015 2.77718 807
  147.1172 1.31056 381
  149.1329 0.30744 89
  153.0913 0.13317 39
  155.0859 0.37037 108
  156.0936 0.38546 112
  157.1015 1.97635 574
  158.1094 0.39611 115
  159.1171 3.2956 958
  160.1249 0.10618 31
  161.1329 1.02063 297
  163.1485 0.15968 46
  169.1016 0.6698 195
  170.1094 0.24966 73
  171.1172 2.12591 618
  172.125 0.24244 70
  173.1328 3.43044 997
  174.1407 0.19153 56
  175.1485 0.83139 242
  181.1017 0.15899 46
  182.1096 0.13374 39
  183.1173 0.79675 232
  184.1252 0.19716 57
  185.133 1.7094 497
  186.1408 0.33023 96
  187.1486 1.67653 487
  189.1643 0.2524 73
  195.1175 0.24198 70
  196.1253 0.16949 49
  197.1331 0.96583 281
  198.1409 0.23679 69
  199.1486 1.45302 422
  200.1564 0.11224 33
  201.1644 0.45679 133
  209.1331 0.24718 72
  210.1409 0.13932 40
  211.1487 0.89654 261
  212.1566 0.28661 83
  213.1644 1.37008 398
  214.1722 0.35369 103
  215.18 0.39766 116
  223.1488 0.2502 73
  225.1644 0.91348 265
  226.1722 0.22034 64
  227.18 0.82574 240
  229.1957 0.35125 102
  237.1644 0.38491 112
  239.18 0.63641 185
  240.1878 0.14131 41
  241.1956 0.48077 140
  251.1802 0.22037 64
  252.188 0.33416 97
  253.1958 0.64604 188
  255.2114 0.30165 88
  265.1957 0.44447 129
  267.2114 0.19493 57
  279.2114 0.14808 43
  280.2192 0.47744 139
  281.2271 0.45595 133
  293.2269 0.10658 31
  295.2426 1.15019 334
//