MassBank Record: FU000177

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GalGlcNAcMan3GlcNAc2-I; LC-ESI-QQ; MS2; CE:35V; Amide

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

ACCESSION: FU000177
RECORD_TITLE: GalGlcNAcMan3GlcNAc2-I; 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

CH$NAME: GalGlcNAcMan3GlcNAc2-I
CH$NAME: Gal-beta-1-4GlcNAc-beta-1-2Man-alpha-1-6(Man-alpha-1-3)Man-beta-1-4GlcNAc-beta1-4GlcNAc
CH$COMPOUND_CLASS: Natural Product; Oligosaccharide; N-linked glycan; Complex type
CH$FORMULA: C48H81N3O36
CH$EXACT_MASS: 1275.45998000000008687493391335010528564453125
CH$SMILES: C(C(OC(C7O)OC(CO)C(C(O)7)O)1)(CO)OC(OC(C2OCC(O3)C(C(OC(C6O)OC(CO)C(C6O)O)C(O)C3OC(C5CO)C(O)C(NC(C)=O)C(O5)OC(C(CO)4)C(C(NC(C)=O)C(O)O4)O)O)C(C(O)C(CO)O2)O)C(NC(C)=O)C1O
CH$IUPAC: InChI=1S/C48H81N3O36/c1-11(58)49-21-28(65)37(17(7-55)76-42(21)74)83-43-22(50-12(2)59)29(66)39(19(9-57)80-43)85-47-36(73)40(86-46-35(72)32(69)25(62)15(5-53)78-46)27(64)20(82-47)10-75-48-41(33(70)26(63)16(6-54)79-48)87-44-23(51-13(3)60)30(67)38(18(8-56)81-44)84-45-34(71)31(68)24(61)14(4-52)77-45/h14-48,52-57,61-74H,4-10H2,1-3H3,(H,49,58)(H,50,59)(H,51,60)/t14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24+,25-,26-,27-,28-,29-,30-,31+,32+,33+,34-,35+,36+,37-,38-,39-,40+,41+,42-,43+,44+,45+,46-,47+,48+/m1/s1
CH$LINK: CHEMSPIDER 24606126
CH$LINK: INCHIKEY OGFVOAQTTIHERB-ITFZWLBUSA-N
CH$LINK: KEGG G00735

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$MASS_SPECTROMETRY: SCANNING 40-2886 amu/sec (m/z = 20-2040)
AC$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$CHROMATOGRAPHY: RETENTION_TIME 23.553 min
AC$CHROMATOGRAPHY: SAMPLING_CONE 43.10 V
AC$CHROMATOGRAPHY: SOLVENT CH3CN/H2O

MS$FOCUSED_ION: DERIVATIVE_FORM C57H92N4O37
MS$FOCUSED_ION: DERIVATIVE_MASS 1424.54404
MS$FOCUSED_ION: DERIVATIVE_TYPE ABEE (p-Aminobenzoic acid ethyl ester)
MS$FOCUSED_ION: PRECURSOR_M/Z 1426.00
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-066r-8009133020-090d94d86d79fcc5e1ad
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
  325.0 4123 32
  365.1 32850 253
  365.8 129600 999
  366.6 15710 121
  370.0 5205 40
  370.6 31220 241
  371.3 9133 70
  372.1 2142 17
  509.7 2520 19
  526.9 12660 98
  527.8 27750 214
  528.6 6969 54
  529.3 1422 11
  573.1 15220 117
  573.9 22850 176
  574.9 3725 29
  688.8 22990 177
  689.6 38380 296
  690.2 10660 82
  691.1 9830 76
  694.4 2661 21
  734.6 1757 14
  735.5 4520 35
  736.2 8641 67
  737.3 1435 11
  851.1 1567 12
  851.9 2464 19
  869.1 1974 15
  891.9 5512 42
  892.7 1627 13
  893.7 1476 11
  896.4 10430 80
  897.0 2207 17
  897.6 28660 221
  898.4 12200 94
  899.1 4782 37
  1013.0 4164 32
  1053.4 11600 89
  1054.2 10460 81
  1055.0 27150 209
  1055.8 12180 94
  1058.1 12790 99
  1058.9 44000 339
  1059.8 61370 473
  1060.7 37670 290
  1061.4 8423 65
  1154.2 1479 11
  1262.2 1417 11
  1423.5 7130 55
  1424.3 6508 50
  1425.0 3948 30
  1425.7 8268 64
//