ACCESSION: MSBNK-Fukuyama_Univ-FU000184
RECORD_TITLE: GalGlcNAc2Man3GlcNAc2-I; 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$NAME: GalGlcNAc2Man3GlcNAc2-I
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 25 V
AC$MASS_SPECTROMETRY: DATAFORMAT Centroid
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 897 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 399 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE LOW-ENERGY CID
AC$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$CHROMATOGRAPHY: RETENTION_TIME 26.231 min
AC$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: splash10-004i-0030009000-5f33f55be4430303d911
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
365.2 5237 34
365.9 14770 97
366.7 3358 22
370.7 1830 12
528.7 1914 13
573.3 3638 24
574.1 3895 26
689.7 3977 26
710.2 1619 11
892.1 3414 22
893.3 4255 28
897.4 2377 16
1059.2 6163 41
1060.1 3604 24
1073.9 1903 13
1100.0 4658 31
1100.9 6491 43
1256.1 1791 12
1256.8 4458 29
1257.6 16920 111
1258.3 5474 36
1259.3 2155 14
1260.9 8663 57
1261.7 32260 212
1262.6 32350 213
1263.2 5646 37
1263.7 29640 195
1264.6 4405 29
1423.9 5028 33
1425.1 13030 86
1470.6 1589 10
1624.5 5513 36
1625.4 15400 101
1626.2 66190 436
1627.0 151700 999
1627.6 20120 132
1628.2 84750 558
1629.0 32560 214
1629.6 3757 25
//
