ACCESSION: MSBNK-Fukuyama_Univ-FU000174
RECORD_TITLE: GlcNAcMan3GlcNAc2-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

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$MASS_SPECTROMETRY: COLLISION_ENERGY 30.0 V
AC$MASS_SPECTROMETRY: DATAFORMAT Centroid
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 897 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 399 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_METHOD LOW-ENERGY CID
AC$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$CHROMATOGRAPHY: RETENTION_TIME 18.125 min
AC$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$SPLASH: splash10-0604-6129066280-5210005ddc9a313a434b
PK$NUM_PEAK: 59
PK$PEAK: m/z int. rel.int.
  325.9 623.0 84
  365.3 6354 853
  366.1 3059 411
  370.2 4456 598
  371.1 7153 960
  372.0 999.0 134
  372.5 450.0 60
  469.2 600.0 81
  527.4 5411 726
  528.2 2280 306
  528.9 1097 147
  531.8 423.0 57
  572.6 811.0 109
  573.5 2889 388
  574.2 2729 366
  649.0 487.0 65
  649.7 548.0 74
  671.0 523.0 70
  688.7 5280 709
  689.4 2013 270
  690.0 5366 720
  690.9 473.0 63
  695.2 779.0 105
  734.7 1468 197
  735.8 1712 230
  736.6 609.0 82
  737.3 1403 188
  793.5 583.0 78
  850.8 450.0 60
  891.3 1201 161
  891.9 5222 701
  892.7 3112 418
  893.3 592.0 79
  893.8 2184 293
  896.7 3306 444
  897.8 2481 333
  898.6 4368 586
  926.8 639.0 86
  936.1 474.0 64
  1014.9 420.0 56
  1017.3 1469 197
  1058.5 1739 233
  1059.4 7443 999
  1060.1 1276 171
  1060.8 2866 385
  1061.9 447.0 60
  1077.1 392.0 53
  1092.6 413.0 55
  1096.6 542.0 73
  1100.7 637.0 85
  1102.3 401.0 54
  1106.9 525.0 70
  1120.0 391.0 52
  1120.9 758.0 102
  1250.1 681.0 91
  1261.1 521.0 70
  1261.9 846.0 114
  1262.7 2402 322
  1264.1 736.0 99
//