MassBank Record: MSBNK-Fukuyama_Univ-FU000139
ACCESSION: MSBNK-Fukuyama_Univ-FU000139
RECORD_TITLE: Man7GlcNAc-II; 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$NAME: Man7GlcNAc-II
CH$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 50.0 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 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 31.782 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$SPLASH: splash10-0pb9-1003090000-d672cccb67ef1c03698d
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
370.3 13260 86
371.0 68660 445
371.6 10190 66
532.4 15310 99
533.4 13900 90
695.2 12180 79
857.5 12290 80
1018.1 11340 74
1018.9 20130 131
1019.8 33480 217
1180.1 8322 54
1181.2 15370 100
1341.8 10810 70
1342.6 26480 172
1343.6 31310 203
1344.5 15140 98
1503.1 13560 88
1503.8 67800 440
1504.7 101500 658
1505.6 154000 999
1506.4 57060 370
1507.1 18780 122
//