MassBank Record: MSBNK-Fukuyama_Univ-FU000143
ACCESSION: MSBNK-Fukuyama_Univ-FU000143
RECORD_TITLE: Man7GlcNAc-II; LC-ESI-QQ; MS2; CE:40V; ODS
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$NAME: Man7GlcNAc-II
CH$NAME: Man-alpha-1-6(Man-alpha-1-3)Man-alpha-1-6(Man-alpha-1-2Man-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)O)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)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$IUPAC: InChI=1S/C50H85NO41/c1-10(58)51-19-27(66)38(16(7-57)80-43(19)77)88-48-37(76)40(90-49-42(32(71)24(63)14(5-55)84-49)92-50-41(31(70)23(62)15(6-56)85-50)91-47-35(74)30(69)22(61)13(4-54)83-47)26(65)18(87-48)9-79-45-36(75)39(89-46-34(73)29(68)21(60)12(3-53)82-46)25(64)17(86-45)8-78-44-33(72)28(67)20(59)11(2-52)81-44/h11-50,52-57,59-77H,2-9H2,1H3,(H,51,58)/t11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28+,29+,30+,31+,32+,33+,34+,35+,36+,37+,38-,39+,40+,41+,42+,43-,44+,45+,46-,47-,48+,49-,50-/m1/s1
CH$LINK: INCHIKEY
ITDQHOHMUCYEEB-KOIHUFHXSA-N
CH$LINK: PUBCHEM
CID:91858968
CH$LINK: CHEMSPIDER
24606120
CH$LINK: KEGG
G00464
AC$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$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 100C
AC$CHROMATOGRAPHY: COLUMN_NAME Wakosil 5C18-200 2.0 mm X 250 mm (Wako)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 9/91 at 0 min, 11/89 at 60 min.
AC$CHROMATOGRAPHY: FLOW_RATE 0.2 ml/min
AC$CHROMATOGRAPHY: RETENTION_TIME 13.960 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$SPLASH: splash10-00di-1009030000-962d96caf77d3aba424c
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
325.2 3201 67
370.5 24680 515
371.2 47870 999
372.1 6361 133
532.0 2339 49
532.7 13610 284
533.5 10900 227
534.1 2561 53
648.8 3073 64
694.2 2756 58
695.0 3696 77
856.4 2002 42
857.2 4551 95
1018.1 3132 65
1019.0 7785 162
1020.1 5991 125
1181.1 1900 40
1342.2 1865 39
1343.4 3657 76
1505.5 1959 41
1506.5 1560 33
//