MassBank Record: FU000195

Home Search Record Index Data Privacy Imprint

4-GlcNAc3Man3GlcNAc2; LC-ESI-QQ; MS2; CE:35V; Amide

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

ACCESSION: FU000195
RECORD_TITLE: 4-GlcNAc3Man3GlcNAc2; LC-ESI-QQ; MS2; CE:35V; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 V
AC$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$CHROMATOGRAPHY: RETENTION_TIME 24.816 min
AC$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$SPLASH: splash10-02t9-5296876370-b4a47024b4e1c6f9edfc
PK$NUM_PEAK: 63
PK$PEAK: m/z int. rel.int.
  365.8 30950 695
  366.7 10030 225
  371.1 28540 641
  372.1 3527 79
  527.4 7814 175
  528.0 23800 534
  528.7 10840 243
  533.6 3022 68
  546.5 2670 60
  569.5 5400 121
  573.5 12180 273
  574.2 32170 722
  575.0 9970 224
  689.7 4746 107
  690.4 13480 303
  708.0 2364 53
  730.7 5315 119
  731.7 8156 183
  732.6 2251 51
  735.9 8897 200
  736.7 16320 366
  738.1 2245 50
  892.5 9962 224
  893.4 19800 444
  894.1 7577 170
  897.1 8965 201
  898.0 25010 561
  898.5 2468 55
  899.1 21730 488
  1059.8 14020 315
  1060.5 5025 113
  1061.2 11850 266
  1095.3 5199 117
  1096.3 18850 423
  1096.9 2707 61
  1097.4 15480 348
  1100.3 5032 113
  1101.2 13310 299
  1101.8 4358 98
  1102.5 7895 177
  1103.6 3278 74
  1262.5 13460 302
  1263.3 33780 758
  1264.2 42210 948
  1265.0 12760 286
  1265.6 4708 106
  1298.2 4167 94
  1299.3 10750 241
  1300.2 9009 202
  1301.2 7476 168
  1464.7 3833 86
  1465.6 24180 543
  1466.1 2737 61
  1466.7 44500 999
  1467.4 23730 533
  1468.2 12230 275
  1651.8 2431 55
  1667.6 3151 71
  1668.5 13200 296
  1669.2 9968 224
  1670.0 9869 222
  1670.7 21500 483
  1671.5 5854 131
//