MassBank Record: MSBNK-Fukuyama_Univ-FU000215
ACCESSION: MSBNK-Fukuyama_Univ-FU000215
RECORD_TITLE: Man5GlcNAc2-I; LC-ESI-QQ; MS2; CE:30V; Amide
DATE: 2016.01.19 (Created 2009.08.19, modified 2011.05.06)
AUTHORS: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
LICENSE: CC BY-SA
COMMENT: [Chemical] Source; egg albumin, ribonuclease B
CH$NAME: Man5GlcNAc2-I
CH$NAME: Man-alpha-1-6(Man-alpha-1-3)Man-alpha-1-6(Man-alpha-1-3)Man-beta-1-4GlcNAc-beta-1-4GlcNAc
CH$COMPOUND_CLASS: Natural Product; Oligosaccharide; N-linked glycan; High-mannose type
CH$FORMULA: C46H78N2O36
CH$EXACT_MASS: 1234.43343
CH$SMILES: O(C6COC(C7O)OC(CO)C(C(O)7)O)C(C(O)C(C6O)OC(O5)C(O)C(C(O)C5CO)O)OCC(O1)C(O)C(OC(O4)C(O)C(O)C(O)C(CO)4)C(O)C1OC(C3O)C(OC(C(NC(C)=O)3)OC(C(O)2)C(OC(O)C(NC(C)=O)2)CO)CO
CH$IUPAC: InChI=1S/C46H78N2O36/c1-10(54)47-19-26(61)36(15(6-52)74-40(19)71)81-41-20(48-11(2)55)27(62)37(16(7-53)78-41)82-46-35(70)39(84-45-33(68)30(65)23(58)14(5-51)77-45)25(60)18(80-46)9-73-43-34(69)38(83-44-32(67)29(64)22(57)13(4-50)76-44)24(59)17(79-43)8-72-42-31(66)28(63)21(56)12(3-49)75-42/h12-46,49-53,56-71H,3-9H2,1-2H3,(H,47,54)(H,48,55)/t12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28+,29+,30+,31+,32+,33+,34+,35+,36-,37-,38+,39+,40-,41+,42+,43+,44-,45-,46+/m1/s1
CH$LINK: CHEMSPIDER
24606139
CH$LINK: KEGG
G00315
CH$LINK: INCHIKEY
XWWHPWNSSSAMOV-AQOPNEMVSA-N
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 100 C
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$CHROMATOGRAPHY: RETENTION_TIME 25.476 min
AC$CHROMATOGRAPHY: SAMPLING_CONE 43.10 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN
AC$CHROMATOGRAPHY: SOLVENT B H2O
MS$FOCUSED_ION: DERIVATIVE_FORM C55H89N3O37
MS$FOCUSED_ION: DERIVATIVE_MASS 1383.51749
MS$FOCUSED_ION: DERIVATIVE_TYPE ABEE (p-Aminobenzoic acid ethyl ester)
MS$FOCUSED_ION: PRECURSOR_M/Z 1383.80
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-01x0-6049021030-fccd867c6dbb94f0a05c
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
324.5 5688 57
325.2 2777 28
365.0 2437 25
365.6 23060 233
366.3 9333 94
370.1 10890 110
370.8 42960 434
371.5 4380 44
486.7 3192 32
527.0 9818 99
527.7 30650 309
528.3 7143 72
572.9 4447 45
573.6 20550 207
574.3 7851 79
688.8 10940 110
689.9 23020 232
691.0 2250 23
735.1 3791 38
736.1 7456 75
850.3 4997 50
850.9 29260 295
851.8 51670 522
852.6 5202 53
896.2 7074 71
897.0 10890 110
897.9 19660 198
898.8 2343 24
1011.9 6474 65
1012.5 41790 422
1013.6 98950 999
1014.3 31490 318
1015.0 5994 61
1058.2 4223 43
1059.0 16390 165
1060.0 20980 212
1060.9 4200 42
1220.1 21080 213
1220.9 62200 628
1222.0 46760 472
1222.9 9555 96
1381.5 6182 62
1382.1 44720 451
1383.1 70250 709
1384.0 65340 660
1384.8 8923 90
//