ACCESSION: MSBNK-Fukuyama_Univ-FU000208
RECORD_TITLE: GlcNAcMan4GlcNAcManGlcNAc2; 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; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 25.0 V
AC$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$CHROMATOGRAPHY: RETENTION_TIME 30.921 min
AC$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-0000110900-06c7fe673af087f2d9a8
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
370.3 1392 20
528.0 2512 37
569.2 1396 21
573.3 5769 85
574.1 2266 33
735.6 1814 27
891.9 4036 59
897.1 2479 36
1054.5 1510 22
1055.5 1801 26
1215.7 2410 35
1217.3 1630 24
1218.3 1393 20
1259.6 1705 25
1263.2 3848 57
1302.8 1684 25
1418.1 3061 45
1419.0 4175 61
1419.9 10320 152
1421.0 2999 44
1423.3 1410 21
1424.3 7836 115
1425.6 4103 60
1584.5 2598 38
1585.3 1510 22
1586.1 6518 96
1586.9 7648 112
1587.6 3624 53
1626.5 1677 25
1628.1 3784 56
1786.8 1459 21
1787.5 22410 330
1788.5 53410 785
1789.2 10330 152
1789.8 67940 999
1790.6 33210 488
1791.4 13000 191
1792.1 1503 22
//
