ACCESSION: MSBNK-MSSJ-MSJ00300
RECORD_TITLE: Pachymic acid; ESI-QTOF; MS2; POSITIVE; [M+H]+; CID; 40 V
DATE: 2020.10.18
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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V
AC$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$SPLASH: splash10-0002-1981100000-3bfa55533117ac00488b
PK$NUM_PEAK: 94
PK$PEAK: m/z int. rel.int.
  55.0545 0.495 30
  67.0546 0.393 24
  69.0702 0.541 33
  79.0546 0.317 19
  81.0702 0.871 52
  83.0858 0.405 24
  91.0546 0.411 25
  93.0702 0.87 52
  95.0859 1.753 105
  97.1015 1.046 63
  105.0702 0.702 42
  107.0859 2.302 138
  109.1015 2.663 160
  119.0859 1.956 118
  121.1015 3.495 210
  123.1172 1.562 94
  131.0859 0.728 44
  133.1016 1.731 104
  135.1172 2.282 137
  137.1328 0.483 29
  139.0758 0.281 17
  143.0859 0.537 32
  145.1015 1.864 112
  147.1172 1.497 90
  149.1329 0.857 52
  153.0915 0.81 49
  157.1017 1.243 75
  159.1172 3.851 231
  161.1329 1.569 94
  163.1485 0.679 41
  167.1072 0.309 19
  169.1018 0.328 20
  171.1173 2.036 122
  173.1329 4.606 277
  175.1486 2.321 140
  177.1643 0.47 28
  183.1174 0.458 28
  185.133 2.21 133
  187.1486 4.803 289
  189.1643 1.169 70
  193.1592 0.391 23
  197.1331 0.851 51
  199.1487 2.132 128
  201.1644 1.467 88
  203.18 0.389 23
  211.1489 1.087 65
  213.1644 3.414 205
  214.1723 0.312 19
  215.1801 1.753 105
  223.149 0.264 16
  225.1644 1.355 81
  227.1801 2.843 171
  229.1958 2.792 168
  233.1544 0.254 15
  237.1645 0.317 19
  239.1802 1.273 77
  241.1958 2.066 124
  243.2115 0.548 33
  245.1544 0.398 24
  251.1803 0.353 21
  252.188 0.345 21
  253.1958 1.426 86
  254.2037 0.324 19
  255.2114 2.674 161
  259.1702 0.565 34
  265.1959 0.254 15
  267.2115 0.425 26
  273.1856 0.363 22
  279.2116 0.253 15
  280.2194 0.527 32
  281.2272 0.512 31
  283.2428 0.309 19
  293.2272 0.758 46
  295.2425 16.618 999
  296.2506 1.092 66
  297.2584 2.333 140
  309.2583 0.268 16
  311.2377 0.38 23
  315.2326 0.464 28
  327.2326 0.331 20
  329.2483 0.678 41
  343.2638 0.429 26
  349.2533 0.258 16
  355.2638 2.884 173
  367.2639 0.789 47
  369.2794 0.36 22
  381.2795 0.687 41
  395.295 0.365 22
  405.3521 0.572 34
  408.3029 0.848 51
  409.3106 0.543 33
  433.3471 0.942 57
  451.3576 5.54 333
  529.4076 1.047 63
//