ACCESSION: MSBNK-Fukuyama_Univ-FU000172
RECORD_TITLE: GlcNAcMan3GlcNAc2-I; LC-ESI-QQ; MS2; CE:20V; 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

CH$NAME: GlcNAcMan3GlcNAc2-I
CH$NAME: GlcNAc-beta-1-2Man-alpha-1-6(Man-alpha-1-3)Man-beta-1-4GlcNAc-beta-1-4GlcNAc
CH$COMPOUND_CLASS: Natural Product; Oligosaccharide; N-linked glycan; Complex type
CH$FORMULA: C₄₂H₇₁N₃O₃₁
CH$EXACT_MASS: 1113.40715
CH$SMILES: C(C6O)(C(OC(C6NC(C)=O)OC(C5O)C(OC(C5NC(C)=O)O)CO)CO)OC(O2)C(C(C(C(COC(C3OC(O4)C(NC(C)=O)C(C(C4CO)O)O)OC(C(C(O)3)O)CO)2)O)OC(C1O)OC(C(C1O)O)CO)O
CH$IUPAC: InChI=1S/C42H71N3O31/c1-10(51)43-19-27(59)33(16(7-49)67-37(19)65)73-39-21(45-12(3)53)28(60)34(17(8-50)71-39)74-41-32(64)35(75-40-31(63)29(61)23(55)14(5-47)69-40)25(57)18(72-41)9-66-42-36(30(62)24(56)15(6-48)70-42)76-38-20(44-11(2)52)26(58)22(54)13(4-46)68-38/h13-42,46-50,54-65H,4-9H2,1-3H3,(H,43,51)(H,44,52)(H,45,53)/t13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29+,30+,31+,32+,33-,34-,35+,36+,37-,38+,39+,40-,41+,42+/m1/s1
CH$LINK: CHEMSPIDER 24606125
CH$LINK: KEGG G00779
CH$LINK: INCHIKEY VUYBSSUZZPSMQS-QDEQFOCJSA-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$MASS_SPECTROMETRY: COLLISION_ENERGY 20.0 V
AC$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$MASS_SPECTROMETRY: SCANNING 40-2886 amu/sec (m/z = 20-2040)
AC$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$CHROMATOGRAPHY: RETENTION_TIME 18.243 min
AC$CHROMATOGRAPHY: SAMPLING_CONE 43.10 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN
AC$CHROMATOGRAPHY: SOLVENT B H2O

MS$FOCUSED_ION: DERIVATIVE_FORM C51H82N4O32
MS$FOCUSED_ION: DERIVATIVE_MASS 1262.49122
MS$FOCUSED_ION: DERIVATIVE_TYPE ABEE (p-Aminobenzoic acid ethyl ester)
MS$FOCUSED_ION: PRECURSOR_M/Z 1264.00
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-03di-1090000000-70f16b8071f366d7e6da
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  365.5 1024 40
  372.4 560.0 22
  528.0 789.0 31
  573.0 558.0 22
  688.9 1461 57
  689.7 2273 88
  690.6 1434 56
  852.0 538.0 21
  891.1 960.0 37
  891.7 3227 125
  892.9 1859 72
  896.5 638.0 25
  898.2 1740 67
  1057.9 704.0 27
  1058.7 5162 200
  1059.7 5942 230
  1060.3 1410 55
  1061.2 4816 187
  1083.6 574.0 22
  1100.6 644.0 25
  1261.0 9818 380
  1261.8 25740 997
  1262.7 25790 999
  1263.7 20780 805
  1264.4 2052 79
//