MassBank Record: FU000186

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GalGlcNAc2Man3GlcNAc2-I; LC-ESI-QQ; MS2; CE:35V; Amide

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

ACCESSION: FU000186
RECORD_TITLE: GalGlcNAc2Man3GlcNAc2-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
COMMENT: [Chemical] Source; human IgG

CH$NAME: GalGlcNAc2Man3GlcNAc2-I
CH$NAME: Gal-beta-1-4GlcNAc-beta-1-2Man-alpha-1-6(GlcNAc-beta-1-2Man-alpha-1-3)Man-beta-1-4GlcNAc-beta-1-4GlcNAc
CH$COMPOUND_CLASS: Natural Product; Oligosaccharide; N-linked glycan; Complex type
CH$FORMULA: C56H94N4O41
CH$EXACT_MASS: 1478.5393500000000130967237055301666259765625
CH$SMILES: C(C1NC(C)=O)(C(OC(C(NC(C)=O)8)OC(C(C(O)8)OC(O4)C(C(C(O)C(COC(O5)C(OC(O7)C(NC(C)=O)C(C(C7CO)OC(C6O)OC(C(C6O)O)CO)O)C(C(C(CO)5)O)O)4)OC(C2OC(O3)C(NC(C)=O)C(C(O)C(CO)3)O)OC(CO)C(C(O)2)O)O)CO)C(CO)OC1O)O
CH$IUPAC: InChI=1S/C56H94N4O41/c1-13(68)57-25-35(78)43(21(9-65)88-49(25)86)96-51-27(59-15(3)70)36(79)45(23(11-67)93-51)98-54-42(85)46(99-56-48(40(83)32(75)20(8-64)92-56)101-50-26(58-14(2)69)34(77)29(72)17(5-61)89-50)33(76)24(95-54)12-87-55-47(39(82)31(74)19(7-63)91-55)100-52-28(60-16(4)71)37(80)44(22(10-66)94-52)97-53-41(84)38(81)30(73)18(6-62)90-53/h17-56,61-67,72-86H,5-12H2,1-4H3,(H,57,68)(H,58,69)(H,59,70)(H,60,71)/t17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30+,31-,32-,33-,34-,35-,36-,37-,38+,39+,40+,41-,42+,43-,44-,45-,46+,47+,48+,49-,50+,51+,52+,53+,54+,55+,56-/m1/s1
CH$LINK: CHEMSPIDER 24606129
CH$LINK: INCHIKEY FXXQXVWKAPAHOQ-YYFHGVSXSA-N
CH$LINK: KEGG G00562

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$CHROMATOGRAPHY: RETENTION_TIME 26.324 min
AC$CHROMATOGRAPHY: SAMPLING_CONE 43.10 V
AC$CHROMATOGRAPHY: SOLVENT CH3CN/H2O

MS$FOCUSED_ION: DERIVATIVE_FORM C65H105N5O42
MS$FOCUSED_ION: DERIVATIVE_MASS 1627.62341
MS$FOCUSED_ION: DERIVATIVE_TYPE ABEE (p-Aminobenzoic acid ethyl ester)
MS$FOCUSED_ION: PRECURSOR_M/Z 1629.00
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-03xr-2195023030-38313c3d06171eba5910
PK$NUM_PEAK: 67
PK$PEAK: m/z int. rel.int.
  325.3 2938 72
  365.0 15560 382
  365.8 39290 965
  366.5 6372 157
  367.3 2754 68
  370.0 2972 73
  371.0 13030 320
  509.6 1230 30
  527.5 15130 372
  528.2 3063 75
  529.0 2573 63
  573.0 11860 291
  573.9 8743 215
  575.0 1814 45
  688.7 1348 33
  689.5 6631 163
  690.4 1720 42
  708.0 1461 36
  730.3 2811 69
  731.1 2784 68
  735.0 3638 89
  736.0 4270 105
  851.7 2370 58
  891.9 7546 185
  892.6 4016 99
  893.3 6696 164
  894.2 1914 47
  896.5 3702 91
  897.3 8135 200
  898.2 10350 254
  899.0 4153 102
  1030.3 1230 30
  1053.2 1662 41
  1053.9 1359 33
  1054.6 2091 51
  1055.3 2048 50
  1058.5 5345 131
  1059.4 14480 356
  1060.4 6169 152
  1061.4 5310 130
  1098.9 2954 73
  1099.6 2811 69
  1100.4 10700 263
  1101.3 5257 129
  1102.2 3257 80
  1216.3 2182 54
  1255.9 1394 34
  1256.6 7757 191
  1257.5 12800 314
  1258.4 7061 173
  1259.2 3672 90
  1261.1 15000 368
  1261.7 2069 51
  1262.3 39190 963
  1263.3 40670 999
  1264.1 11220 276
  1264.7 1619 40
  1423.5 3042 75
  1424.2 1329 33
  1424.9 5099 125
  1426.1 3394 83
  1465.2 1834 45
  1625.7 8255 203
  1626.5 9410 231
  1627.3 17150 421
  1628.5 9673 238
  1629.4 2124 52
//