ACCESSION: MSBNK-Fukuyama_Univ-FU000185
RECORD_TITLE: GalGlcNAc2Man3GlcNAc2-I; 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$NAME: GalGlcNAc2Man3GlcNAc2-I
CH$NAME: Gal-beta-1-4GlcNAc-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: C56H94N4O41
CH$EXACT_MASS: 1478.53935
CH$SMILES: C(C1NC(C)=O)(C(OC(C(NC(C)=O)8)OC(C(C(O)8)OC(O4)C(C(C(O)C(COC(O5)C(OC(O7)C(NC(C)=O)C(C(C7CO)OC(C6O)OC(C(C6O)O)CO)O)C(C(C(CO)5)O)O)4)OC(C2OC(O3)C(NC(C)=O)C(C(O)C(CO)3)O)OC(CO)C(C(O)2)O)O)CO)C(CO)OC1O)O
CH$IUPAC: InChI=1S/C56H94N4O41/c1-13(68)57-25-35(78)43(21(9-65)88-49(25)86)96-51-27(59-15(3)70)36(79)45(23(11-67)93-51)98-54-42(85)46(99-56-48(40(83)32(75)20(8-64)92-56)101-50-26(58-14(2)69)34(77)29(72)17(5-61)89-50)33(76)24(95-54)12-87-55-47(39(82)31(74)19(7-63)91-55)100-52-28(60-16(4)71)37(80)44(22(10-66)94-52)97-53-41(84)38(81)30(73)18(6-62)90-53/h17-56,61-67,72-86H,5-12H2,1-4H3,(H,57,68)(H,58,69)(H,59,70)(H,60,71)/t17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30+,31-,32-,33-,34-,35-,36-,37-,38+,39+,40+,41-,42+,43-,44-,45-,46+,47+,48+,49-,50+,51+,52+,53+,54+,55+,56-/m1/s1
CH$LINK: CHEMSPIDER
24606129
CH$LINK: KEGG
G00562
CH$LINK: INCHIKEY
FXXQXVWKAPAHOQ-YYFHGVSXSA-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$MASS_SPECTROMETRY: FRAGMENTATION_MODE LOW-ENERGY CID
AC$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$CHROMATOGRAPHY: RETENTION_TIME 26.290 min
AC$CHROMATOGRAPHY: SAMPLING_CONE 43.10 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN
AC$CHROMATOGRAPHY: SOLVENT B H2O
MS$FOCUSED_ION: DERIVATIVE_FORM C65H105N5O42
MS$FOCUSED_ION: DERIVATIVE_MASS 1627.62341
MS$FOCUSED_ION: DERIVATIVE_TYPE ABEE (p-Aminobenzoic acid ethyl ester)
MS$FOCUSED_ION: PRECURSOR_M/Z 1629.00
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-01t9-1091108010-b4a99673d485c799e07a
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
365.4 19580 289
366.2 9990 148
367.0 3309 49
370.2 2754 41
371.2 1918 28
527.3 5051 75
529.8 1480 22
573.2 5496 81
574.1 2990 44
575.0 2395 35
689.4 2739 40
690.4 2408 36
730.3 2688 40
731.2 2396 35
735.0 2560 38
736.3 2315 34
891.4 3311 49
892.5 5182 77
893.2 1653 24
897.0 6376 94
897.9 7110 105
899.2 1384 20
1053.6 2129 31
1055.5 1479 22
1058.9 7867 116
1059.8 5616 83
1060.6 2450 36
1099.0 1640 24
1099.8 3873 57
1100.7 4430 65
1101.8 3454 51
1255.9 1769 26
1256.5 6820 101
1257.4 12740 188
1258.4 8890 131
1259.2 4158 61
1260.2 2010 30
1260.9 9740 144
1261.7 29000 429
1262.6 67580 999
1263.5 23470 347
1264.4 11470 170
1422.5 1606 24
1423.5 2465 36
1424.5 12790 189
1426.0 1993 29
1472.2 1528 23
1625.2 9949 147
1626.1 33800 500
1626.9 47370 700
1627.6 12370 183
1628.3 41840 618
1629.1 16790 248
1629.8 1825 27
//