ACCESSION: MSBNK-MPI_for_Chemical_Ecology-CE000441
RECORD_TITLE: DP7; LC-ESI-ITFT; MS2; HCD; CE 12 eV; [M+H]+
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$NAME: DP7
CH$NAME: GlcGlcGlcGlcGlcGlcGlc
CH$COMPOUND_CLASS: Natural Product; Sugar
CH$FORMULA: C42H72O36
CH$EXACT_MASS: 1152.38033
CH$SMILES: O(C(CO)6[H])C(OC(C([H])(O)7)(C(C(OC7(CO)[H])([H])O)([H])O)[H])([H])C(C([H])(C6([H])O)OC([H])(O1)C(C(OC(C([H])(O)2)(OC([H])(CO)C([H])(O)C(OC([H])(C3([H])O)OC(CO)([H])C([H])(O)C3([H])OC(C([H])(O)4)(OC([H])(C([H])(O)C4([H])OC(O5)([H])C(C([H])(O)C(C([H])5CO)([H])O)([H])O)CO)[H])2[H])[H])(C(C1(CO)[H])([H])O)[H])([H])O)([H])O
CH$IUPAC: InChI=1S/C42H72O36/c43-1-8-15(50)22(57)23(58)37(67-8)74-31-17(52)10(3-45)69-39(25(31)60)76-33-19(54)12(5-47)71-41(27(33)62)78-35-21(56)14(7-49)72-42(29(35)64)77-34-20(55)13(6-48)70-40(28(34)63)75-32-18(53)11(4-46)68-38(26(32)61)73-30-16(51)9(2-44)66-36(65)24(30)59/h8-65H,1-7H2/t8?,9?,10?,11?,12?,13?,14?,15-,16-,17-,18-,19-,20-,21-,22-,23?,24?,25?,26?,27?,28?,29?,30+,31+,32+,33+,34+,35+,36-,37+,38+,39+,40+,41+,42+/m1/s1
CH$LINK: INCHIKEY
KDUMGDGPRAORNS-HFHHXGHYSA-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 12eV
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$CHROMATOGRAPHY: RETENTION_TIME 0.08 s
AC$CHROMATOGRAPHY: SOLVENT A H2O(0.1%HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B CH3CN(0.1%HCOOH)
MS$FOCUSED_ION: PRECURSOR_M/Z 1153.38762
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-01tj-0906305042-4623dafd01ee2d88d875
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
127.592422 285.183075 19
145.049118 1757.63147 116
145.820312 257.558105 17
154.697311 244.656006 16
163.059845 2084.328613 137
165.287033 297.781342 20
169.127823 258.73645 17
207.074356 284.650696 19
253.493027 346.068146 23
260.096893 263.051727 17
289.091736 1113.476929 73
325.112213 15180.814453 999
326.11554 1348.425781 89
328.536163 246.753525 16
332.675903 311.921356 21
451.142914 588.949402 39
487.163849 8106.025879 533
488.169189 1071.140015 70
505.175385 338.195374 22
550.132996 241.075256 16
608.146851 336.095734 22
619.175293 298.541046 20
649.216553 9750.719727 642
650.217896 2205.864258 145
667.22406 938.236389 62
726.798767 281.625671 19
775.254883 396.758698 26
811.269348 7885.844727 519
812.269897 2027.338623 133
829.282776 1031.921265 68
876.891968 319.677002 21
973.321106 5099.030762 336
974.319214 1806.500366 119
991.343384 515.639404 34
1009.789612 327.27359 22
1044.962891 264.978394 17
1135.374756 1429.390869 94
1136.374023 706.881897 47
1149.283691 1243.112793 82
1150.266479 368.448212 24
1152.404785 2907.07373 191
1153.395142 2041.993896 134
1154.413574 1072.602539 71
1155.346436 1046.882568 69
1156.322632 373.768372 25
1157.355591 5585.458984 368
1158.355591 1413.091919 93
1297.286743 302.109039 20
//
