ACCESSION: MSBNK-Univ_Connecticut-CO000115
RECORD_TITLE: Cymarin; LC-ESI-QTOF; MS2; CE:50 eV; [M+H]+
DATE: 2016.01.19 (Created 2008.07.15, modified 2012.11.20)
AUTHORS: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
LICENSE: CC BY-SA
PUBLICATION: Mass Spectral Metabonomics beyond Elemental Formula: Chemical Database Querying by Matching Experimental with Computational Fragmentation Spectra, http://pubs.acs.org/doi/abs/10.1021/ac800548g

CH$NAME: Cymarin
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₃₀H₄₄O₉
CH$EXACT_MASS: 548.29853
CH$SMILES: C(OC(C([H])([H])1)([H])C(O[H])([H])C([H])(OC1(OC([H])(C([H])([H])2)C(C(O[H])(C([H])([H])6)C(C(C5(C6([H])[H])[H])([H])C([H])([H])C(C(C5(O[H])3)(C([H])([H])[H])C(C(=C([H])4)C(OC(=O)4)([H])[H])(C([H])([H])C3([H])[H])[H])([H])[H])(C([H])=O)C([H])([H])2)([H])[H])[H])C([H])([H])[H])([H])([H])[H]
CH$IUPAC: InChI=1S/C30H44O9/c1-17-26(33)23(36-3)13-25(38-17)39-19-4-9-28(16-31)21-5-8-27(2)20(18-12-24(32)37-15-18)7-11-30(27,35)22(21)6-10-29(28,34)14-19/h12,16-17,19-23,25-26,33-35H,4-11,13-15H2,1-3H3
CH$LINK: PUBCHEM CID:539061
CH$LINK: INCHIKEY XQCGNURMLWFQJR-UHFFFAOYSA-N

AC$INSTRUMENT: Micromass Q-TOF II
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_M/Z 549.30647
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-014j-6910000000-422f97086168c8ef4523
PK$NUM_PEAK: 113
PK$PEAK: m/z int. rel.int.
  57.0311 265.628 27
  57.07 258.455 26
  59.05 1236.729 124
  67.0546 2123.386 212
  69.0335 10000 999
  69.069 129.555 13
  71.0493 947.53 95
  73.0646 381.841 38
  77.043 130.826 13
  79.0551 410.945 41
  81.0692 306.415 31
  83.0501 410.125 41
  85.0653 1031.564 103
  87.0459 968.026 97
  91.054 776.389 78
  93.0683 386.76 39
  95.0493 6331.215 632
  95.0875 227.506 23
  97.0648 113.22 11
  101.0599 215.413 22
  105.0696 748.514 75
  107.0844 349.867 35
  109.0632 681.697 68
  111.0477 106.928 11
  113.0599 6161.099 615
  117.0714 630.252 63
  119.0865 1366.673 137
  121.0622 229.35 23
  121.1031 247.182 25
  125.0604 3357.245 335
  127.0752 342.693 34
  128.0577 106.559 11
  129.0713 632.302 63
  131.0875 879.074 88
  133.0606 118.159 12
  133.1022 643.779 64
  135.043 107.194 11
  135.0796 332.445 33
  137.0614 158.045 16
  139.0753 200 20
  141.069 379.996 38
  142.0776 179.791 18
  143.0851 876.409 88
  145.0597 117.709 12
  145.1007 1985.038 198
  147.0794 120.394 12
  147.1221 358.065 36
  149.1027 108.444 11
  153.0549 1134.864 113
  155.0796 1180.775 118
  157.101 726.583 73
  159.08 752.408 75
  159.1165 452.757 45
  161.0956 295.347 30
  163.0745 196.68 20
  165.0698 110.064 11
  167.0869 389.629 39
  169.104 554.007 55
  171.1181 1536.175 153
  172.1162 150.502 15
  173.0927 145.829 15
  173.127 420.373 42
  175.1137 138.553 14
  177.0894 184.464 18
  179.0959 387.17 39
  181.101 458.291 46
  183.0742 111.949 11
  183.1162 720.025 72
  185.0907 111.047 11
  185.131 715.72 72
  187.1076 161.918 16
  187.147 577.577 58
  189.1204 287.354 29
  193.1048 305.595 31
  194.1173 110.064 11
  195.1166 557.081 56
  197.1291 523.878 52
  199.1101 283.05 28
  199.1501 221.562 22
  201.1099 162.718 16
  201.1644 242.263 24
  203.1074 119.594 12
  205.1038 148.699 15
  207.1105 283.87 28
  209.1332 348.022 35
  211.1051 210.289 21
  211.1513 635.786 64
  213.1328 231.81 23
  217.1187 222.997 22
  219.1127 105.944 11
  221.1338 356.221 36
  223.1416 299.037 30
  227.114 211.929 21
  229.1184 152.019 15
  233.131 332.65 33
  234.1242 144.292 14
  235.1479 398.852 40
  245.1329 172.966 17
  249.1259 137.918 14
  249.1619 180.426 18
  259.1439 128.94 13
  261.1372 112.216 11
  261.1619 125.251 13
  263.1362 208.444 21
  263.1822 310.309 31
  267.1349 100.451 10
  277.149 128.489 13
  277.1743 166.94 17
  277.1918 144.579 14
  287.1768 233.04 23
  295.1887 201.353 20
  305.1932 349.047 35
  323.2025 260.299 26
//