ACCESSION: MSBNK-Fukuyama_Univ-FU000222
RECORD_TITLE: Man7GlcNAc2-I; LC-ESI-QQ; MS2; CE:40V; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40.0 V
AC$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$CHROMATOGRAPHY: RETENTION_TIME 35.400 min
AC$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: splash10-00dr-1009040200-6c8aa2cc22b028444ee8
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
324.6 7803 568
325.2 911.0 66
365.1 2983 217
366.1 12510 910
370.4 5502 400
371.1 7818 569
372.0 1604 117
486.3 2241 163
527.4 7761 565
528.2 892.0 65
556.0 906.0 66
573.1 1939 141
573.9 8792 640
671.7 716.0 52
689.3 3823 278
735.1 1630 119
736.1 1907 139
736.9 1229 89
851.0 1916 139
851.9 2307 168
852.5 958.0 70
896.9 821.0 60
1012.5 1048 76
1013.5 3737 272
1014.4 2204 160
1015.9 1119 81
1058.8 1054 77
1059.8 2102 153
1174.3 1486 108
1175.4 2849 207
1177.1 911.0 66
1216.7 729.0 53
1220.8 1274 93
1221.7 1594 116
1335.3 787.0 57
1336.1 5108 372
1337.1 4293 312
1337.8 13730 999
1338.5 732.0 53
1339.2 3698 269
1384.2 1876 136
1482.1 1277 93
1544.1 733.0 53
1544.8 4986 363
1545.7 4517 329
1546.5 2023 147
1705.6 3452 251
1706.5 1244 91
1707.4 5655 411
1708.2 1272 93
//
