MassBank Record: MSBNK-Fukuyama_Univ-FU000127
ACCESSION: MSBNK-Fukuyama_Univ-FU000127
RECORD_TITLE: Man7GlcNAc-III; LC-ESI-QQ; MS2; CE:30V; Amide
DATE: 2016.01.19 (Created 2009.02.18, modified 2011.05.06)
AUTHORS: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
LICENSE: CC BY-SA
CH$NAME: Man7GlcNAc-III
CH$NAME: Man-alpha-1-6(Man-alpha-1-2Man-alpha-1-3)Man-alpha-1-6(Man-alpha-1-2Man-alpha-1-3)Man-beta-1-4GlcNAc
CH$COMPOUND_CLASS: Natural Product; Oligosaccharide; N-linked glycan; High-mannose type
CH$FORMULA: C50H85NO41
CH$EXACT_MASS: 1355.45970
CH$SMILES: CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O[C@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O
CH$IUPAC: InChI=1S/C50H85NO41/c1-10(58)51-19-27(66)38(16(7-57)80-43(19)77)88-48-37(76)40(90-50-42(32(71)24(63)15(6-56)85-50)92-47-35(74)30(69)22(61)13(4-54)83-47)26(65)18(87-48)9-79-45-36(75)39(25(64)17(86-45)8-78-44-33(72)28(67)20(59)11(2-52)81-44)89-49-41(31(70)23(62)14(5-55)84-49)91-46-34(73)29(68)21(60)12(3-53)82-46/h11-50,52-57,59-77H,2-9H2,1H3,(H,51,58)/t11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28+,29+,30+,31+,32+,33+,34+,35+,36+,37+,38-,39+,40+,41+,42+,43-,44+,45+,46-,47-,48+,49-,50-/m1/s1
CH$LINK: INCHIKEY
SXGUPPZEIHABJP-KOIHUFHXSA-N
CH$LINK: PUBCHEM
CID:91849967
CH$LINK: CHEMSPIDER
24606118
CH$LINK: KEGG
G00764
AC$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$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 101C
AC$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 30.796 min
AC$CHROMATOGRAPHY: SAMPLING_CONE 62.88 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN
AC$CHROMATOGRAPHY: SOLVENT B H2O
MS$FOCUSED_ION: DERIVATIVE_FORM C59H96N2O42
MS$FOCUSED_ION: DERIVATIVE_MASS 1504.54377
MS$FOCUSED_ION: DERIVATIVE_TYPE ABEE (p-Aminobenzoic acid ethyl ester)
MS$FOCUSED_ION: PRECURSOR_M/Z 1505.30
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0pb9-0002090000-37b3273b4c267faa5379
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
370.4 24490 64
371.0 118600 309
371.8 18500 48
532.4 19680 51
533.2 39660 103
694.7 13310 35
695.5 11500 30
856.2 28070 73
857.2 53800 140
858.0 18750 49
1018.9 25000 65
1019.9 14020 37
1180.3 26020 68
1181.3 36680 96
1182.2 16730 44
1341.7 16120 42
1342.5 23680 62
1343.4 56100 146
1344.1 17080 45
1503.3 73560 192
1504.4 265400 692
1504.9 15230 40
1505.4 382900 999
1506.3 144700 378
1506.9 32210 84
//