MassBank Record: MSBNK-Fukuyama_Univ-FU000049
ACCESSION: MSBNK-Fukuyama_Univ-FU000049
RECORD_TITLE: Man5GlcNAc-V; 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$NAME: Man5GlcNAc-V
CH$NAME: Man-alpha-1-2Man-alpha-1-3Man-alpha-1-6(Man-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[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)O)O
CH$IUPAC: InChI=1S/C38H65NO31/c1-8(45)39-15-21(51)29(13(6-44)61-33(15)59)67-37-28(58)31(68-35-25(55)22(52)16(46)9(2-40)63-35)20(50)14(66-37)7-60-34-27(57)30(19(49)12(5-43)62-34)69-38-32(24(54)18(48)11(4-42)65-38)70-36-26(56)23(53)17(47)10(3-41)64-36/h9-38,40-44,46-59H,2-7H2,1H3,(H,39,45)/t9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22+,23+,24+,25+,26+,27+,28+,29-,30+,31+,32+,33-,34+,35-,36-,37+,38-/m1/s1
CH$LINK: INCHIKEY
GQZDMSIXKBSDIE-VYWZMOGCSA-N
CH$LINK: PUBCHEM
CID:91859497
CH$LINK: CHEMSPIDER
24606105
CH$LINK: KEGG
G03050
AC$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 19.634 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$SPLASH: splash10-008a-2608059030-2aa1f373ca40b835a734
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
325.3 4234 67
370.3 9192 146
370.9 62900 999
371.6 17010 270
372.4 3389 54
487.0 3447 55
532.6 31570 501
533.4 21830 347
534.3 3158 50
694.2 24500 389
695.1 52720 837
695.9 17870 284
696.6 4171 66
856.5 18450 293
857.4 14040 223
858.4 8055 128
1018.5 14280 227
1019.4 12650 201
1020.3 3242 51
1180.0 12620 200
1180.9 32510 516
1181.8 19960 317
1182.6 6385 101
//