MassBank Record: MSBNK-Fukuyama_Univ-FU000180
ACCESSION: MSBNK-Fukuyama_Univ-FU000180
RECORD_TITLE: GalGlcNAcMan3GlcNAc2-II; 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
CH$NAME: GalGlcNAcMan3GlcNAc2-II
CH$NAME: Man-alpha-1-6(Gal-beta-1-4GlcNAc-beta-1-2Man-alpha-1-3)Man-beta-1-4GlcNAc-beta1-4GlcNAc
CH$COMPOUND_CLASS: Natural Product; Oligosaccharide; N-linked glycan; Hybrid type
CH$FORMULA: C48H81N3O36
CH$EXACT_MASS: 1275.45998
CH$SMILES: C(O)C(O1)C(C(O)C(OC(O7)C(NC(C)=O)C(C(C7CO)OC(O6)C(C(C(O)C(CO)6)O)O)O)C1OC(C(O)3)C(C(OC(OC(C(O)5)C(OC(C5NC(C)=O)OC(C4CO)C(O)C(NC(C)=O)C(O4)O)CO)3)COC(O2)C(O)C(O)C(O)C(CO)2)O)O
CH$IUPAC: InChI=1S/C48H81N3O36/c1-11(58)49-21-28(65)37(17(7-55)76-42(21)74)83-43-22(50-12(2)59)29(66)39(19(9-57)80-43)85-47-36(73)40(27(64)20(82-47)10-75-45-34(71)31(68)24(61)14(4-52)77-45)86-48-41(33(70)26(63)16(6-54)79-48)87-44-23(51-13(3)60)30(67)38(18(8-56)81-44)84-46-35(72)32(69)25(62)15(5-53)78-46/h14-48,52-57,61-74H,4-10H2,1-3H3,(H,49,58)(H,50,59)(H,51,60)/t14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25+,26-,27-,28-,29-,30-,31+,32+,33+,34+,35-,36+,37-,38-,39-,40+,41+,42-,43+,44+,45+,46+,47+,48-/m1/s1
CH$LINK: CHEMSPIDER
24606127
CH$LINK: KEGG
G00412
CH$LINK: INCHIKEY
XAQRHAPNJNVSNV-ITWWESPWSA-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$CHROMATOGRAPHY: RETENTION_TIME 24.159 min
AC$CHROMATOGRAPHY: SAMPLING_CONE 43.10 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN
AC$CHROMATOGRAPHY: SOLVENT B H2O
MS$FOCUSED_ION: DERIVATIVE_FORM C57H92N4O37
MS$FOCUSED_ION: DERIVATIVE_MASS 1424.54404
MS$FOCUSED_ION: DERIVATIVE_TYPE ABEE (p-Aminobenzoic acid ethyl ester)
MS$FOCUSED_ION: PRECURSOR_M/Z 1426.00
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-01b9-3009031130-da0de775b7d3c98b16cb
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
324.6 1330 32
365.3 41770 999
366.2 39910 955
367.3 6299 151
370.2 9478 227
370.9 28780 688
371.7 3632 87
527.2 10290 246
527.9 8662 207
528.8 4536 108
572.8 11270 270
573.4 2464 59
574.1 13120 314
574.8 4472 107
648.1 2962 71
688.9 2126 51
689.7 10810 259
690.5 6345 152
707.5 1650 39
734.8 2580 62
735.6 17190 411
736.2 1663 40
737.0 2401 57
851.2 1304 31
891.8 3482 83
893.1 4522 108
896.0 2934 70
896.7 5015 120
897.6 16010 383
898.2 8567 205
899.1 2664 64
1018.4 1327 32
1052.8 1945 47
1053.7 5886 141
1055.3 11400 273
1058.2 1269 30
1058.9 9590 229
1059.7 8747 209
1060.5 13610 326
1061.2 4267 102
1166.3 2194 52
1192.6 1425 34
1261.7 1762 42
1377.6 1834 44
1423.1 1408 34
1423.9 4023 96
1424.7 2724 65
1425.5 2019 48
//