MassBank Record: FU000294

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GalNAc2FucGlcNAcGA; LC-ESI-QQ; MS2; CE:25V; [M+H]+

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

ACCESSION: FU000294
RECORD_TITLE: GalNAc2FucGlcNAcGA; LC-ESI-QQ; MS2; CE:25V; [M+H]+
DATE: 2016.01.19 (Created 2009.09.11, modified 2011.05.06)
AUTHORS: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
LICENSE: CC BY-SA
PUBLICATION: Ohta, M., Matsuura, F., Kobayashi, Y., Shigeta, S., Ono, K., and Oka, S. (1991) Further characterization of allergenically active oligosaccharitols isolated from a sea squirt H-antigen. Arch. Biochem. Biophys. 290, 474-483. [PMID: 1656880]
COMMENT: [Chemical] Source; sea squirt H-antigen (limited periodate oxide)

CH$NAME: GalNAc2FucGlcNAcGA
CH$NAME: GalNAc-beta-1-4(GalNAc-alpha-1-2Fuc-alpha-1-3)GlcNAc-beta-1-2GA (GA, glycolaldehyde)
CH$COMPOUND_CLASS: Natural Product; Oligosaccharide; O-linked glycan
CH$FORMULA: C32H53N3O21
CH$EXACT_MASS: 815.3171599999999443753040395677089691162109375
CH$SMILES: CC(=O)NC(C1OC(C4O)C(OC(C4O)C)OC(C3NC(C)=O)C(C(CO)OC3OCC=O)OC(C(NC(C)=O)2)OC(CO)C(O)C(O)2)C(C(O)C(CO)O1)O
CH$IUPAC: InChI=1S/C32H53N3O21/c1-10-20(43)25(48)28(56-31-18(34-12(3)41)24(47)22(45)15(8-38)52-31)32(50-10)55-27-19(35-13(4)42)29(49-6-5-36)53-16(9-39)26(27)54-30-17(33-11(2)40)23(46)21(44)14(7-37)51-30/h5,10,14-32,37-39,43-48H,6-9H2,1-4H3,(H,33,40)(H,34,41)(H,35,42)/t10-,14+,15+,16+,17+,18+,19+,20+,21-,22-,23+,24+,25+,26+,27+,28-,29+,30-,31+,32-/m0/s1
CH$LINK: CHEMSPIDER 24606165
CH$LINK: INCHIKEY BYXUAMYDPJGJNM-GPVKSKMESA-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$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 898 L/Hr
AC$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$CHROMATOGRAPHY: FLOW_GRADIENT 82/18 at 0 min, 68/32 at 30 min.
AC$CHROMATOGRAPHY: FLOW_RATE 0.2 ml/min
AC$CHROMATOGRAPHY: RETENTION_TIME 17.540 min
AC$CHROMATOGRAPHY: SAMPLING_CONE 43.10 V
AC$CHROMATOGRAPHY: SOLVENT CH3CN/H2O

MS$FOCUSED_ION: DERIVATIVE_FORM C41H64N4O22
MS$FOCUSED_ION: DERIVATIVE_MASS 964.40122
MS$FOCUSED_ION: DERIVATIVE_TYPE ABEE (p-Aminobenzoic acid ethyl ester)
MS$FOCUSED_ION: PRECURSOR_M/Z 965.00
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0zfr-0065952100-98b690d2af961d4f7334
PK$NUM_PEAK: 60
PK$PEAK: m/z int. rel.int.
  203.3 12630 40
  203.9 315400 999
  204.5 6268 20
  205.2 3440 11
  210.0 16860 53
  221.3 5741 18
  221.9 45530 144
  287.8 3286 10
  317.7 17330 55
  318.4 3395 11
  331.6 12310 39
  349.0 6804 22
  349.6 103700 328
  350.3 20400 65
  358.8 3227 10
  366.0 15720 50
  366.7 61170 194
  367.4 11870 38
  376.1 10950 35
  376.8 39290 124
  377.7 3170 10
  389.0 4487 14
  394.4 18740 59
  395.1 6688 21
  406.1 57270 181
  406.7 313700 994
  407.3 3309 10
  408.0 8859 28
  412.0 17710 56
  412.6 158900 503
  413.3 17990 57
  414.0 4881 15
  512.6 3656 12
  540.8 3685 12
  551.4 4866 15
  552.0 61040 193
  552.8 115900 367
  553.6 12020 38
  558.0 16990 54
  558.8 24480 78
  560.0 3492 11
  568.6 8006 25
  569.3 29060 92
  570.2 14880 47
  571.0 3163 10
  596.5 4605 15
  597.2 24540 78
  598.0 11070 35
  614.9 58510 185
  615.7 75230 238
  616.4 16940 54
  715.5 8192 26
  743.4 11240 36
  754.8 15120 48
  755.7 25170 80
  756.6 3195 10
  760.8 10440 33
  761.8 26670 84
  762.6 4927 16
  964.7 6553 21
//