ACCESSION: MSBNK-Fukuyama_Univ-FU000186
RECORD_TITLE: GalGlcNAc2Man3GlcNAc2-I; LC-ESI-QQ; MS2; CE:35V; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 V
AC$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$CHROMATOGRAPHY: RETENTION_TIME 26.324 min
AC$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: splash10-03xr-2195023030-38313c3d06171eba5910
PK$NUM_PEAK: 67
PK$PEAK: m/z int. rel.int.
325.3 2938 72
365.0 15560 382
365.8 39290 965
366.5 6372 157
367.3 2754 68
370.0 2972 73
371.0 13030 320
509.6 1230 30
527.5 15130 372
528.2 3063 75
529.0 2573 63
573.0 11860 291
573.9 8743 215
575.0 1814 45
688.7 1348 33
689.5 6631 163
690.4 1720 42
708.0 1461 36
730.3 2811 69
731.1 2784 68
735.0 3638 89
736.0 4270 105
851.7 2370 58
891.9 7546 185
892.6 4016 99
893.3 6696 164
894.2 1914 47
896.5 3702 91
897.3 8135 200
898.2 10350 254
899.0 4153 102
1030.3 1230 30
1053.2 1662 41
1053.9 1359 33
1054.6 2091 51
1055.3 2048 50
1058.5 5345 131
1059.4 14480 356
1060.4 6169 152
1061.4 5310 130
1098.9 2954 73
1099.6 2811 69
1100.4 10700 263
1101.3 5257 129
1102.2 3257 80
1216.3 2182 54
1255.9 1394 34
1256.6 7757 191
1257.5 12800 314
1258.4 7061 173
1259.2 3672 90
1261.1 15000 368
1261.7 2069 51
1262.3 39190 963
1263.3 40670 999
1264.1 11220 276
1264.7 1619 40
1423.5 3042 75
1424.2 1329 33
1424.9 5099 125
1426.1 3394 83
1465.2 1834 45
1625.7 8255 203
1626.5 9410 231
1627.3 17150 421
1628.5 9673 238
1629.4 2124 52
//
