ACCESSION: MSBNK-Fukuyama_Univ-FU000182
RECORD_TITLE: GlcNAc2Man3GlcNAc2; LC-ESI-QQ; MS2; CE:30V; Amide
DATE: 2016.01.19 (Created 2009.08.19, modified 2011.05.06)
AUTHORS: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
LICENSE: CC BY-SA
COMMENT: [Chemical] Source; human IgG
CH$NAME: GlcNAc2Man3GlcNAc2
CH$NAME: GlcNAc-beta-1-2Man-alpha-1-6(GlcNAc-beta-1-2Man-alpha-1-3)Man-beta-1-4GlcNAc-beta-1-4GlcNAc
CH$COMPOUND_CLASS: Natural Product; Oligosaccharide; N-linked glycan; Complex type
CH$FORMULA: C50H84N4O36
CH$EXACT_MASS: 1316.48653
CH$SMILES: CC(=O)NC(C(O)1)C(OC(C(OC(C(O)5)C(O)C(OC(COC(O6)C(OC(C(NC(C)=O)7)OC(CO)C(C(O)7)O)C(C(C6CO)O)O)5)OC(C4O)C(CO)OC(C4NC(C)=O)OC(C3O)C(OC(O)C3NC(C)=O)CO)2)C(C(O)C(CO)O2)O)OC(CO)C1O
CH$IUPAC: InChI=1S/C50H84N4O36/c1-12(61)51-23-34(72)39(20(9-59)79-44(23)77)86-47-26(54-15(4)64)35(73)40(21(10-60)84-47)87-48-38(76)41(88-50-43(37(75)30(68)19(8-58)83-50)90-46-25(53-14(3)63)33(71)28(66)17(6-56)81-46)31(69)22(85-48)11-78-49-42(36(74)29(67)18(7-57)82-49)89-45-24(52-13(2)62)32(70)27(65)16(5-55)80-45/h16-50,55-60,65-77H,5-11H2,1-4H3,(H,51,61)(H,52,62)(H,53,63)(H,54,64)/t16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36+,37+,38+,39-,40-,41+,42+,43+,44-,45+,46+,47+,48+,49+,50-/m1/s1
CH$LINK: CHEMSPIDER
24606128
CH$LINK: KEGG
G00388
CH$LINK: INCHIKEY
WYUKJASPBYYQRJ-VSJOFRJTSA-N
AC$INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
AC$MASS_SPECTROMETRY: DATAFORMAT Centroid
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 897 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 399 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_METHOD LOW-ENERGY CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: SCANNING 40-2886 amu/sec (m/z = 20-2040)
AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 100 C
AC$CHROMATOGRAPHY: COLUMN_NAME TSK-GEL Amide-80 2.0 mm X 250 mm (TOSOH)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 74/26 at 0 min, 50/50 at 60 min.
AC$CHROMATOGRAPHY: FLOW_RATE 0.2 ml/min
AC$CHROMATOGRAPHY: RETENTION_TIME 21.682 min
AC$CHROMATOGRAPHY: SAMPLING_CONE 43.10 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN
AC$CHROMATOGRAPHY: SOLVENT B H2O
MS$FOCUSED_ION: DERIVATIVE_FORM C59H95N5O37
MS$FOCUSED_ION: DERIVATIVE_MASS 1465.57059
MS$FOCUSED_ION: DERIVATIVE_TYPE ABEE (p-Aminobenzoic acid ethyl ester)
MS$FOCUSED_ION: PRECURSOR_M/Z 1467.00
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-03di-4191520130-bf5ddfbd066f2b3f5999
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
324.3 1803 22
365.1 3510 43
365.8 13240 161
366.9 2573 31
370.5 14720 179
371.2 3201 39
526.8 3817 46
527.6 14250 173
528.3 5642 68
572.8 5738 70
573.5 11640 141
574.3 3889 47
575.1 1917 23
688.5 1706 21
689.2 9617 117
690.0 4823 59
691.0 2231 27
729.8 4653 56
730.9 11320 137
735.1 4270 52
735.8 7690 93
874.3 2345 28
891.4 9011 109
892.3 11900 144
893.2 14800 180
893.9 5679 69
897.0 3473 42
897.8 13630 165
898.9 6264 76
1058.1 4848 59
1058.9 9530 116
1059.7 3887 47
1060.4 10420 126
1061.1 3866 47
1094.2 5324 65
1094.8 4119 50
1095.5 23440 284
1096.2 6967 85
1096.9 10890 132
1099.3 4619 56
1100.2 11280 137
1101.2 12290 149
1102.4 3300 40
1260.8 10940 133
1261.6 22810 277
1262.4 82330 999
1262.9 4206 51
1263.4 45750 555
1264.1 18450 224
1264.9 2484 30
1463.4 8799 107
1464.1 9056 110
1464.9 39050 474
1465.4 5577 68
1466.1 41920 509
1466.9 16830 204
1467.5 2620 32
//
