ACCESSION: MSBNK-Fukuyama_Univ-FU000173
RECORD_TITLE: GlcNAcMan3GlcNAc2-I; LC-ESI-QQ; MS2; CE:25V; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 25.0 V
AC$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$CHROMATOGRAPHY: RETENTION_TIME 18.260 min
AC$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$SPLASH: splash10-03di-8191022160-27e38ef63acdb1786206
PK$NUM_PEAK: 61
PK$PEAK: m/z int. rel.int.
  325.4 693.0 61
  366.2 662.0 59
  367.2 471.0 42
  370.2 2338 207
  370.9 1252 111
  526.9 1431 127
  527.9 3523 312
  528.7 491.0 43
  573.6 799.0 71
  574.4 1129 100
  575.0 356.0 32
  611.6 523.0 46
  628.1 414.0 37
  671.4 449.0 40
  688.8 3345 296
  689.7 2714 240
  690.3 883.0 78
  691.1 485.0 43
  708.2 573.0 51
  734.5 731.0 65
  735.4 903.0 80
  736.3 1012 90
  751.9 615.0 54
  891.2 1325 117
  892.1 5447 482
  893.1 3071 272
  894.3 1479 131
  896.5 2507 222
  897.2 836.0 74
  897.9 4269 378
  898.8 2407 213
  1011.6 505.0 45
  1012.3 478.0 42
  1013.4 417.0 37
  1021.0 577.0 51
  1057.8 780.0 69
  1058.6 4122 365
  1059.3 9042 800
  1060.2 4865 430
  1060.9 7399 655
  1061.5 546.0 48
  1070.3 439.0 39
  1097.6 546.0 48
  1100.7 596.0 53
  1101.4 371.0 33
  1115.2 631.0 56
  1118.4 643.0 57
  1153.0 363.0 32
  1158.2 671.0 59
  1172.7 663.0 59
  1192.5 377.0 33
  1201.1 409.0 36
  1225.5 687.0 61
  1244.5 472.0 42
  1252.5 481.0 43
  1260.6 746.0 66
  1261.2 3439 304
  1262.1 11290 999
  1262.8 2460 218
  1263.5 9672 856
  1264.2 2330 206
//