ACCESSION: MSBNK-Univ_Connecticut-CO000114
RECORD_TITLE: Cymarin; LC-ESI-QTOF; MS2; CE:40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

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

PK$SPLASH: splash10-03xs-4921000000-f77ced023c3bdc339d2f
PK$NUM_PEAK: 104
PK$PEAK: m/z int. rel.int.
  57.034 195.14 19
  59.0495 512.374 51
  67.0533 764.062 76
  69.0335 7736.613 773
  71.0503 412.479 41
  73.0665 114.144 11
  79.0546 130.718 13
  83.0516 100.795 10
  85.0659 682.466 68
  87.0447 547.473 55
  91.054 204.14 20
  93.0702 255.287 26
  95.0502 4024.299 402
  95.0882 204.59 20
  101.0629 191.69 19
  105.0694 266.837 27
  107.087 223.039 22
  109.0642 434.978 43
  113.0602 10000 999
  117.0709 203.39 20
  119.086 569.222 57
  121.1053 169.192 17
  125.058 1478.326 148
  127.0743 454.327 45
  129.0687 140.258 14
  131.0854 401.08 40
  133.0632 156.892 16
  133.1008 305.985 31
  135.0797 232.788 23
  137.0595 229.639 23
  137.0862 110.664 11
  137.0992 180.291 18
  141.0709 218.239 22
  143.0859 476.076 48
  145.0958 1690.415 169
  147.0794 172.941 17
  153.0545 1949.903 195
  153.0965 111.519 11
  155.073 1133.193 113
  157.1012 361.332 36
  159.0815 552.722 55
  159.1169 406.03 41
  161.097 395.23 39
  163.0764 109.09 11
  163.1115 170.241 17
  167.0824 232.488 23
  169.1012 475.026 47
  171.1148 1355.932 135
  172.1272 106.585 11
  173.0977 212.089 21
  173.1139 110.724 11
  173.1312 232.338 23
  175.1495 195.29 20
  177.0947 260.387 26
  179.0997 164.242 16
  181.1001 208.94 21
  183.1203 439.928 44
  185.1328 701.665 70
  187.1146 101.53 10
  187.1473 984.401 98
  189.1239 248.238 25
  195.1159 350.232 35
  197.135 549.423 55
  199.1068 163.792 16
  199.1392 361.032 36
  201.0869 108.625 11
  201.1632 240.588 24
  203.1073 275.386 28
  205.1208 127.959 13
  207.1109 221.389 22
  209.13 450.277 45
  211.1473 490.325 49
  213.1386 205.49 21
  215.1081 161.692 16
  215.1451 188.241 19
  217.122 200.69 20
  219.116 149.858 15
  221.1324 300.585 30
  223.1483 159.142 16
  227.105 154.042 15
  229.1238 217.189 22
  229.1613 180.741 18
  231.1086 118.824 12
  235.1441 381.281 38
  237.1354 123.084 12
  237.1606 276.436 28
  245.1317 102.505 10
  249.1586 412.179 41
  259.1469 109.09 11
  261.1609 144.068 14
  263.1725 511.774 51
  273.1606 127.494 13
  277.1923 844.608 84
  287.1791 414.729 41
  291.1763 170.541 17
  295.2007 291.585 29
  305.1852 901.005 90
  307.1973 258.287 26
  315.1671 271.186 27
  323.1991 2183.891 218
  333.1806 722.364 72
  341.2123 269.837 27
  351.1931 944.503 94
  369.209 176.241 18
//