ACCESSION: MSBNK-Fukuyama_Univ-FU000181
RECORD_TITLE: GlcNAc2Man3GlcNAc2; LC-ESI-QQ; MS2; CE:25V; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 25 V
AC$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$CHROMATOGRAPHY: RETENTION_TIME 21.673 min
AC$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: splash10-03xr-1050900000-fbad19fd60450a416fd8
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
365.3 3517 24
370.8 4786 33
528.0 4665 32
573.6 8711 60
689.1 6501 44
690.2 3492 24
730.2 3505 24
735.2 3044 21
891.9 9023 62
892.7 5636 39
893.8 4883 33
897.0 4790 33
897.9 7650 52
1058.9 5205 36
1059.9 14640 100
1060.6 5100 35
1094.2 4472 31
1094.9 5016 34
1095.8 18190 124
1096.7 10400 71
1099.8 3388 23
1100.4 6971 48
1101.3 5792 40
1260.9 15290 105
1261.9 64690 442
1262.8 76490 523
1263.6 45020 308
1264.4 11400 78
1463.2 8474 58
1463.8 35680 244
1464.7 82250 562
1465.7 146100 999
1466.6 82210 562
1467.2 16350 112
//
