MassBank Record: MSBNK-Fukuyama_Univ-FU000061
ACCESSION: MSBNK-Fukuyama_Univ-FU000061
RECORD_TITLE: Man5GlcNAc-IV; 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$NAME: Man5GlcNAc-IV
CH$NAME: Man-alpha-1-3Man-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: C38H65NO31
CH$EXACT_MASS: 1031.35405
CH$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)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)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
CH$IUPAC: InChI=1S/C38H65NO31/c1-8(45)39-15-21(51)29(13(6-44)61-33(15)59)67-37-28(58)31(69-38-32(24(54)18(48)11(4-42)65-38)70-36-26(56)23(53)17(47)10(3-41)64-36)20(50)14(66-37)7-60-34-27(57)30(19(49)12(5-43)62-34)68-35-25(55)22(52)16(46)9(2-40)63-35/h9-38,40-44,46-59H,2-7H2,1H3,(H,39,45)/t9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22+,23+,24+,25+,26+,27+,28+,29-,30+,31+,32+,33-,34+,35-,36-,37+,38-/m1/s1
CH$LINK: INCHIKEY
LNNJBNAGXRYVCJ-VYWZMOGCSA-N
CH$LINK: PUBCHEM
CID:91855740
CH$LINK: CHEMSPIDER
24606107
CH$LINK: KEGG
G00997
AC$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$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 100C
AC$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 20.695 min
AC$CHROMATOGRAPHY: SAMPLING_CONE 62.88 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN
AC$CHROMATOGRAPHY: SOLVENT B H2O
MS$FOCUSED_ION: DERIVATIVE_FORM C47H76N2O32
MS$FOCUSED_ION: DERIVATIVE_MASS 1180.43812
MS$FOCUSED_ION: DERIVATIVE_TYPE ABEE (p-Aminobenzoic acid ethyl ester)
MS$FOCUSED_ION: PRECURSOR_M/Z 1181.02
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-00e9-3409063010-53aed0b88fa3a7bf2f71
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
370.3 12430 189
370.9 65760 999
371.7 24220 368
372.4 5859 89
532.3 18250 277
533.1 46300 703
533.9 7689 117
648.3 3328 51
694.3 11950 182
695.3 20650 314
696.3 3585 54
856.3 5180 79
857.1 10610 161
1018.1 7039 107
1019.0 19690 299
1019.9 9448 144
1179.7 9494 144
1180.7 14130 215
1181.5 19330 294
1182.4 7937 121
//