ACCESSION: MSBNK-Fukuyama_Univ-FU000209
RECORD_TITLE: GlcNAcMan4GlcNAcManGlcNAc2; 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; egg albumin
CH$NAME: GlcNAcMan4GlcNAcManGlcNAc2
CH$NAME: Man-alpha-1-6(Man-alpha-1-3)Man-alpha-1-6(GlcNAc-beta-1-4)(GlcNAc-beta-1-2Man-alpha-1-3)Man-beta-1-4GlcNAc-beta-1-4GlcNAc
CH$COMPOUND_CLASS: Natural Product; Oligosaccharide; N-linked glycan; Hybrid type
CH$FORMULA: C62H104N4O46
CH$EXACT_MASS: 1640.59217
CH$SMILES: C(O1)(CO)C(C(O)C(C1OCC(C2O)OC(OCC(C4OC(C(NC(C)=O)9)OC(C(C9O)O)CO)OC(OC(C(CO)8)C(C(C(O8)OC(C(O)7)C(CO)OC(O)C7NC(C)=O)NC(C)=O)O)C(C4OC(O6)C(C(C(O)C(CO)6)O)OC(O5)C(C(O)C(C5CO)O)NC(C)=O)O)C(C(OC(C(O)3)OC(C(C(O)3)O)CO)2)O)O)O
CH$IUPAC: InChI=1S/C62H104N4O46/c1-14(74)63-27-39(86)48(23(10-72)98-54(27)95)107-57-30(66-17(4)77)40(87)49(24(11-73)104-57)108-61-47(94)52(111-62-53(43(90)35(82)22(9-71)103-62)112-56-29(65-16(3)76)38(85)32(79)19(6-68)100-56)50(109-55-28(64-15(2)75)37(84)31(78)18(5-67)99-55)26(106-61)13-97-59-46(93)51(110-60-45(92)42(89)34(81)21(8-70)102-60)36(83)25(105-59)12-96-58-44(91)41(88)33(80)20(7-69)101-58/h18-62,67-73,78-95H,5-13H2,1-4H3,(H,63,74)(H,64,75)(H,65,76)(H,66,77)/t18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41+,42+,43+,44+,45+,46+,47+,48-,49-,50-,51+,52-,53+,54-,55+,56+,57+,58+,59+,60-,61+,62-/m1/s1
CH$LINK: CHEMSPIDER
24606137
CH$LINK: KEGG
G00292
CH$LINK: INCHIKEY
DBMBBXZYRBRWPB-OLHICTJMSA-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$MASS_SPECTROMETRY: COLLISION_ENERGY 30.0 V
AC$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$MASS_SPECTROMETRY: SCANNING 1 amu/sec (m/z = 20-2040)
AC$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$CHROMATOGRAPHY: RETENTION_TIME 31.005 min
AC$CHROMATOGRAPHY: SAMPLING_CONE 43.10 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN
AC$CHROMATOGRAPHY: SOLVENT B H2O
MS$FOCUSED_ION: DERIVATIVE_FORM C71H115N5O47
MS$FOCUSED_ION: DERIVATIVE_MASS 1789.67624
MS$FOCUSED_ION: DERIVATIVE_TYPE ABEE (p-Aminobenzoic acid ethyl ester)
MS$FOCUSED_ION: PRECURSOR_M/Z 1790.00
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-000i-0011350900-584d3ae85ce47595b6aa
PK$NUM_PEAK: 64
PK$PEAK: m/z int. rel.int.
365.6 6005 108
366.5 2697 49
370.7 4780 86
371.5 1550 28
372.1 1548 28
511.8 2095 38
527.3 3037 55
532.4 2179 39
545.5 1370 25
568.5 2033 37
569.2 4629 83
573.2 12610 227
574.2 12770 230
575.1 2840 51
689.3 1944 35
729.9 3682 66
731.0 1718 31
735.1 2378 43
736.2 1390 25
892.6 4117 74
893.4 1768 32
894.0 1230 22
939.1 1191 21
1054.1 1347 24
1055.0 7262 131
1060.4 1355 24
1101.0 1432 26
1102.6 1921 35
1216.1 4625 83
1217.6 5165 93
1256.8 3046 55
1258.6 3153 57
1261.9 1131 20
1262.5 4315 78
1263.6 2762 50
1303.4 2493 45
1305.4 3081 55
1418.2 5156 93
1418.8 1646 30
1419.5 12220 220
1420.4 4791 86
1421.3 2077 37
1423.3 4579 82
1424.0 2419 44
1424.8 12310 222
1425.4 4639 83
1426.6 1841 33
1584.4 6536 118
1585.1 1269 23
1585.7 6833 123
1586.9 11550 208
1587.7 5478 99
1588.4 1461 26
1625.9 1361 24
1626.7 2812 51
1627.5 5677 102
1628.5 1421 26
1787.2 9602 173
1787.8 3170 57
1788.5 26860 483
1789.0 4004 72
1789.7 55510 999
1790.7 26240 472
1791.4 1536 28
//
