ACCESSION: MSBNK-MPI_for_Chemical_Ecology-CE000606
RECORD_TITLE: DP5; LC-ESI-ITFT; MS2; HCD; CE 45 eV; [M+Na]+
DATE: 2016.01.19 (Created 2012.04.12)
AUTHORS: Ales Svatos, Marco Kai, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
LICENSE: CC BY-NC-SA
COPYRIGHT: Copyright(C) 2011 MPI for Chemical Ecology, Jena, Germany
PUBLICATION: F. Rasche, K. Scheubert, F. Hufsky, T. Zichner, M. Kai, A. Svatos and S. Boecker. Identifying the unknowns by aligning fragmentation trees. Anal. Chem., 2012, 84, 3417-3426 doi:10.1021/ac300304u
COMMENT: Acquisition and generation of the data is financially supported by the Max-Planck-Society
COMMENT: This is a mixture of 56 % Glcbeta1-3Glc, 24 % Glcbeta1-4Glc, 6 % Glcbeta1-6Glc, and 14 % branched or terminal Glc. Thisis a glucan of Phytophthora cell wall.
CH$NAME: DP5
CH$NAME: GlcGlcGlcGlcGlc
CH$COMPOUND_CLASS: Natural Product; Sugar
CH$FORMULA: C30H52O26
CH$EXACT_MASS: 828.27468
CH$SMILES: [H]C(O4)(C([H])(O)C([H])(OC(C([H])(O)5)([H])OC(C([H])(O)C5([H])O)([H])CO)C([H])(O)C4([H])CO)OC(C([H])(O)3)(C([H])(O)C([H])(OC3([H])CO)OC(C([H])(O)1)(C(C(OC(C([H])(O)2)([H])C([H])(O)C(OC2([H])O)([H])CO)([H])OC1([H])CO)([H])O)[H])[H]
CH$IUPAC: InChI=1S/C30H52O26/c31-1-6-11(36)16(41)17(42)27(49-6)54-23-13(38)8(3-33)51-29(19(23)44)56-25-15(40)10(5-35)52-30(21(25)46)55-24-14(39)9(4-34)50-28(20(24)45)53-22-12(37)7(2-32)48-26(47)18(22)43/h6-47H,1-5H2/t6?,7?,8?,9?,10?,11-,12-,13-,14-,15-,16-,17?,18?,19?,20?,21?,22+,23+,24+,25+,26-,27+,28+,29+,30+/m1/s1
CH$LINK: INCHIKEY
UUQINGLDFWYORW-WYJXGQBFSA-N
AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: ACTIVATION_PARAMETER q=0.25
AC$MASS_SPECTROMETRY: ACTIVATION_TIME 30 ms
AC$MASS_SPECTROMETRY: AUTOMATIC_GAIN_CONTROL 3.0E5
AC$MASS_SPECTROMETRY: CAPILLARY_TEMPERATURE 275 C
AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 39 V
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45eV
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: RESOLUTION_SETTING 7500
AC$MASS_SPECTROMETRY: SPRAY_VOLTAGE 4.5 kV
AC$MASS_SPECTROMETRY: TUBE_LENS_VOLTAGE 140 V
AC$CHROMATOGRAPHY: COLUMN_NAME Symmetry C18 Column, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0min:5%, 24min:95%, 28min:95%, 28.1:5% (acetonitrile)
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 ml/min
AC$CHROMATOGRAPHY: RETENTION_TIME 4.06 s
AC$CHROMATOGRAPHY: SOLVENT A H2O(0.1%HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B CH3CN(0.1%HCOOH)
MS$FOCUSED_ION: PRECURSOR_M/Z 851.26391
MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+
PK$SPLASH: splash10-0h5s-5717368196-28b2dba6c7a135a6ee62
PK$NUM_PEAK: 133
PK$PEAK: m/z int. rel.int.
103.787491 1005.250122 39
106.343422 956.181763 37
109.710533 1316.392578 51
109.878792 1270.372314 49
110.829979 1206.473511 47
115.913651 1189.525879 46
130.441956 1160.765625 45
131.543945 1224.139282 48
147.641006 1095.442017 43
152.771423 962.913391 37
162.324097 1059.286133 41
170.81337 1097.072632 43
177.039871 1043.831177 41
179.564713 1318.627441 51
187.878799 1219.434937 47
201.175018 1043.839722 41
203.051392 1441.467896 56
229.831924 994.052856 39
305.084442 1407.01062 55
347.093201 7316.75293 285
347.781799 1336.934204 52
365.105377 10201.461914 397
366.115875 1356.769653 53
407.116821 1353.46228 53
437.121399 1454.946045 57
467.135406 2009.582764 78
479.402191 960.447998 37
506.370331 1072.67395 42
509.146088 16316.813477 635
510.147644 2734.673584 106
527.156738 18782.3125 731
528.158875 3210.656494 125
569.178345 1972.814941 77
574.107666 1162.140015 45
583.175293 1582.256348 62
599.176392 2350.127441 91
628.801941 1186.708496 46
629.183594 2168.261475 84
630.205444 1768.000122 69
653.185913 2253.700195 88
671.199463 20367.601562 793
672.202271 6631.381836 258
673.201721 1380.223267 54
689.210144 21258.953125 827
690.212952 5968.067383 232
731.214783 2329.932129 91
761.229187 2976.287109 116
762.234009 2162.478516 84
791.235535 3562.937256 139
815.241882 1600.350952 62
833.251892 24503.138672 954
834.25531 7573.57959 295
842.250427 1471.393677 57
851.263062 25669.029297 999
852.268311 7549.273438 294
853.266907 1937.838013 75
893.270203 3415.123291 133
918.972229 1206.099731 47
923.286804 7560.227539 294
923.779663 1897.478149 74
924.277771 2490.78125 97
953.291504 2771.164307 108
974.312073 1216.5979 47
977.322632 1468.285767 57
995.303955 21411.410156 833
996.304688 9436.066406 367
997.293762 2284.695801 89
1004.306396 3538.655029 138
1004.804321 3531.571777 137
1011.302612 1348.225708 52
1013.313416 20113.78125 783
1014.315369 8661.408203 337
1015.324829 2566.251221 100
1037.238403 1276.198486 50
1055.330688 1828.884155 71
1085.336548 11238.626953 437
1085.838379 4232.973145 165
1086.331543 4962.22998 193
1086.840942 1670.559937 65
1115.365234 2076.226074 81
1157.35791 17494.207031 681
1158.360962 8146.19043 317
1159.355835 3466.356445 135
1175.368652 19308.429688 751
1176.371338 9313.364258 362
1177.362061 3662.9646 143
1217.376953 3054.054199 119
1218.367188 2014.208984 78
1247.367188 3478.362305 135
1248.365967 2157.690674 84
1277.408813 2778.952393 108
1319.407349 15570.591797 606
1320.411865 8779.481445 342
1321.412964 2676.200684 104
1337.42395 17327.298828 674
1338.425903 11247.435547 438
1339.412231 2009.625366 78
1379.449585 1754.916138 68
1409.415771 2520.835693 98
1410.435791 1770.452881 69
1439.490967 2059.889648 80
1481.467651 10083.626953 392
1482.469604 6202.118164 241
1483.466797 1646.217651 64
1499.468506 13396.991211 521
1500.492188 7397.033203 288
1501.474609 4029.424316 157
1541.467896 2766.056396 108
1571.520264 2370.469482 92
1573.492676 1478.526733 58
1643.501953 5619.54248 219
1644.490845 3289.973877 128
1645.539429 2038.712036 79
1661.515259 9076.754883 353
1662.536865 5156.787109 201
1663.542847 1740.371338 68
1733.553467 2589.424316 101
1734.522583 1970.776855 77
1805.553467 3995.595215 156
1806.595459 1724.747437 67
1823.598877 5864.972656 228
1824.567139 5875.139648 229
1825.605835 2835.165771 110
1865.561157 1266.361328 49
1895.598877 1369.910156 53
1896.514648 1907.177979 74
1925.598389 1444.401978 56
1967.605225 2119.822754 83
1968.636841 1864.024414 73
1969.634521 1433.890259 56
1985.630981 7440.989746 290
1986.621704 5427.745117 211
1987.671021 3592.893555 140
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