ACCESSION: MSBNK-Fukuyama_Univ-FU000220
RECORD_TITLE: Man7GlcNAc2-I; 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, 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30.0 V
AC$MASS_SPECTROMETRY: DATAFORMAT Centroid
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 897 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 399 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE LOW-ENERGY CID
AC$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$CHROMATOGRAPHY: RETENTION_TIME 35.409 min
AC$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-0003010900-4abd371cc5302b1ce6ee
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
325.1 940.0 24
334.0 754.0 19
365.3 2379 61
365.9 454.0 12
366.6 865.0 22
370.5 760.0 19
486.6 467.0 12
528.1 1688 43
573.1 2193 56
574.1 2464 63
575.6 510.0 13
688.6 712.0 18
689.4 2805 72
690.8 2629 67
699.7 460.0 12
736.0 1136 29
852.2 570.0 15
856.7 443.0 11
898.3 501.0 13
1013.8 923.0 24
1014.8 501.0 13
1059.3 1507 38
1060.4 732.0 19
1175.5 1975 50
1176.8 1037 26
1221.5 745.0 19
1222.4 806.0 21
1336.1 5685 145
1337.0 7005 179
1338.0 5536 141
1338.9 6110 156
1353.5 1027 26
1383.5 923.0 24
1384.6 1683 43
1543.5 914.0 23
1544.4 2824 72
1545.3 4817 123
1546.0 4053 103
1546.7 1925 49
1571.1 499.0 13
1610.7 882.0 22
1655.0 631.0 16
1704.9 1600 41
1705.7 8254 211
1706.5 26790 683
1707.5 39170 999
1708.1 5909 151
1708.8 16790 428
1709.4 2481 63
//
