ACCESSION: MSBNK-Fukuyama_Univ-FU000221
RECORD_TITLE: Man7GlcNAc2-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; egg albumin, ribonuclease B
CH$NAME: Man7GlcNAc2-I
CH$NAME: Man-alpha-1-2Man-alpha-1-6(Man-alpha-1-3)Man-alpha-1-6(Man-alpha-1-2Man-alpha-1-3)Man-beta-1-4GlcNAc-beta-1-4GlcNAc
CH$COMPOUND_CLASS: Natural Product; Oligosaccharide; N-linked glycan; High-mannose type
CH$FORMULA: C58H98N2O46
CH$EXACT_MASS: 1558.53907
CH$SMILES: O(C(O7)C(O)C(C(C7COC(C8OC(O9)C(O)C(C(O)C9CO)O)OC(C(C(O)8)O)CO)O)OC(C6O)OC(C(C6O)O)CO)CC(C3O)OC(C(C(OC(O5)C(C(C(O)C5CO)O)OC(O4)C(O)C(O)C(O)C(CO)4)3)O)OC(C(CO)1)C(C(NC(C)=O)C(OC(C2O)C(OC(C2NC(C)=O)O)CO)O1)O
CH$IUPAC: InChI=1S/C58H98N2O46/c1-12(68)59-23-32(77)44(19(8-66)92-50(23)89)101-51-24(60-13(2)69)33(78)45(20(9-67)98-51)102-56-43(88)47(104-58-49(38(83)29(74)18(7-65)97-58)106-55-41(86)36(81)27(72)16(5-63)95-55)31(76)22(100-56)10-90-52-42(87)46(103-53-39(84)34(79)25(70)14(3-61)93-53)30(75)21(99-52)11-91-57-48(37(82)28(73)17(6-64)96-57)105-54-40(85)35(80)26(71)15(4-62)94-54/h14-58,61-67,70-89H,3-11H2,1-2H3,(H,59,68)(H,60,69)/t14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34+,35+,36+,37+,38+,39+,40+,41+,42+,43+,44-,45-,46+,47+,48+,49+,50-,51+,52+,53-,54-,55-,56+,57+,58-/m1/s1
CH$LINK: CHEMSPIDER
24606141
CH$LINK: KEGG
G00432
CH$LINK: INCHIKEY
LWZOTQFXKGNRCE-JJEIFUTQSA-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$MASS_SPECTROMETRY: COLLISION_ENERGY 35.0 V
AC$MASS_SPECTROMETRY: DATAFORMAT Centroid
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 897 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 399 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE LOW-ENERGY CID
AC$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$CHROMATOGRAPHY: RETENTION_TIME 35.291 min
AC$CHROMATOGRAPHY: SAMPLING_CONE 43.10 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN
AC$CHROMATOGRAPHY: SOLVENT B H2O
MS$FOCUSED_ION: DERIVATIVE_FORM C67H109N3O47
MS$FOCUSED_ION: DERIVATIVE_MASS 1707.62314
MS$FOCUSED_ION: DERIVATIVE_TYPE ABEE (p-Aminobenzoic acid ethyl ester)
MS$FOCUSED_ION: PRECURSOR_M/Z 1708.00
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0a4i-1109050700-dd752d9fde63c34b1b55
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
323.7 593.0 46
324.7 3691 287
365.9 2110 164
370.6 2906 226
371.3 6944 539
527.1 631.0 49
527.8 2092 163
528.6 2078 161
572.9 556.0 43
574.0 5998 466
574.7 1256 98
648.8 563.0 44
665.3 671.0 52
689.4 2733 212
690.1 912.0 71
734.5 728.0 57
736.1 870.0 68
851.3 1357 105
852.0 838.0 65
852.7 1866 145
1012.9 1277 99
1014.2 648.0 50
1059.7 2217 172
1060.8 1805 140
1174.4 2064 160
1175.3 3224 250
1176.6 1781 138
1177.5 657.0 51
1219.9 766.0 60
1221.4 2377 185
1222.1 846.0 66
1223.0 766.0 60
1335.9 3502 272
1336.4 613.0 48
1337.0 9515 739
1338.0 8894 691
1338.9 4789 372
1381.8 651.0 51
1382.7 1590 124
1383.8 6116 475
1384.5 1025 80
1498.2 1271 99
1542.7 781.0 61
1543.3 2864 222
1543.9 1367 106
1544.8 4103 319
1545.6 7320 569
1546.7 3067 238
1705.0 5074 394
1706.0 10290 799
1706.6 2367 184
1707.2 12860 999
1708.1 9689 753
1708.9 4595 357
//
