MassBank Record: FU000193

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4-GlcNAc3Man3GlcNAc2; LC-ESI-QQ; MS2; CE:25V; Amide

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: FU000193
RECORD_TITLE: 4-GlcNAc3Man3GlcNAc2; 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
COMMENT: [Chemical] Source; Asialo Fetuin (beta-galactosidase digest)

CH$NAME: 4-GlcNAc3Man3GlcNAc2
CH$NAME: GlcNAc-beta-1-2Man-alpha-1-6[GlcNAc-beta-1-4(GlcNAc-beta-1-2)Man-alpha-1-3]Man-beta-1-4GlcNAc-beta-1-4GlcNAc
CH$COMPOUND_CLASS: Natural Product; Oligosaccharide; N-linked glycan; Complex type
CH$FORMULA: C58H97N5O41
CH$EXACT_MASS: 1519.56590000000005602487362921237945556640625
CH$SMILES: N(C(C8O)C(OC(CO)C(O)8)OC(C1OCC(O5)C(O)C(C(O)C(OC(C6O)C(OC(OC(C7CO)C(C(NC(C)=O)C(O)O7)O)C(NC(C)=O)6)CO)5)OC(O2)C(OC(C(NC(C)=O)4)OC(CO)C(O)C4O)C(C(OC(C(NC(C)=O)3)OC(C(C(O)3)O)CO)C2CO)O)C(O)C(C(O1)CO)O)C(C)=O
CH$IUPAC: InChI=1S/C58H97N5O41/c1-14(71)59-27-40(84)45(23(10-68)91-51(27)89)99-55-31(63-18(5)75)41(85)46(24(11-69)96-55)101-56-44(88)48(36(80)26(98-56)13-90-57-49(42(86)35(79)22(9-67)95-57)103-53-29(61-16(3)73)38(82)33(77)20(7-65)93-53)102-58-50(104-54-30(62-17(4)74)39(83)34(78)21(8-66)94-54)43(87)47(25(12-70)97-58)100-52-28(60-15(2)72)37(81)32(76)19(6-64)92-52/h19-58,64-70,76-89H,6-13H2,1-5H3,(H,59,71)(H,60,72)(H,61,73)(H,62,74)(H,63,75)/t19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42+,43+,44+,45-,46-,47-,48+,49+,50+,51-,52+,53+,54+,55+,56+,57+,58-/m1/s1
CH$LINK: CHEMSPIDER 24606132
CH$LINK: INCHIKEY KIMXDNDGPDJFEL-DUUCGKCHSA-N
CH$LINK: KEGG G00776

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$MASS_SPECTROMETRY: COLLISION_ENERGY 25 V
AC$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$MASS_SPECTROMETRY: SCANNING 1 amu/sec (m/z = 20-2040)
AC$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$CHROMATOGRAPHY: RETENTION_TIME 24.858 min
AC$CHROMATOGRAPHY: SAMPLING_CONE 43.10 V
AC$CHROMATOGRAPHY: SOLVENT CH3CN/H2O

MS$FOCUSED_ION: DERIVATIVE_FORM C67H108N6O42
MS$FOCUSED_ION: DERIVATIVE_MASS 1668.64996
MS$FOCUSED_ION: DERIVATIVE_TYPE ABEE (p-Aminobenzoic acid ethyl ester)
MS$FOCUSED_ION: PRECURSOR_M/Z 1670.00
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-01b9-0010209000-a3e1aa8362e739ca9f5d
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
  366.0 7497 39
  366.6 3288 17
  371.7 2328 12
  527.5 2227 12
  528.2 8407 44
  528.9 2779 14
  574.0 3287 17
  574.7 7827 41
  689.6 5425 28
  690.3 7740 40
  731.7 4059 21
  736.2 6903 36
  891.8 2040 11
  892.8 7666 40
  893.5 14280 74
  894.4 5514 29
  897.6 6797 35
  898.5 14820 77
  899.1 3237 17
  899.9 2199 11
  1060.5 6106 32
  1061.3 6603 34
  1095.7 4307 22
  1096.5 5069 26
  1097.3 7048 37
  1100.6 6842 36
  1101.4 8107 42
  1102.5 6716 35
  1262.5 10130 53
  1263.4 35660 186
  1264.4 21010 109
  1265.3 6872 36
  1298.2 4111 21
  1299.2 7016 37
  1300.1 21540 112
  1300.9 4282 22
  1305.4 2364 12
  1464.7 3502 18
  1465.4 13010 68
  1466.3 35470 185
  1467.0 3104 16
  1467.5 58910 307
  1468.3 24580 128
  1469.0 2400 12
  1667.1 3760 20
  1667.8 37670 196
  1668.7 71680 373
  1669.5 191900 999
  1670.1 22080 115
  1670.6 173700 904
  1671.6 50700 264
  1672.3 4785 25
//