ACCESSION: MSBNK-Fukuyama_Univ-FU000284
RECORD_TITLE: GalNAcGlcNAcGA; LC-ESI-QQ; MS2; CE:10V; [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$NAME: GalNAcGlcNAcGA
CH$NAME: GalNAc-beta-1-4GlcNAc-beta-1-2GA (GA, glycolaldehyde)
CH$COMPOUND_CLASS: Natural Product; Oligosaccharide; O-linked glycan
CH$FORMULA: C₁₈H₃₀N₂O₁₂
CH$EXACT_MASS: 466.17987
CH$SMILES: O=CCOC(O1)C(NC(C)=O)C(O)C(OC(O2)C(NC(C)=O)C(O)C(O)C(CO)2)C(CO)1
CH$IUPAC: InChI=1S/C18H30N2O12/c1-7(24)19-11-14(27)13(26)9(5-22)30-18(11)32-16-10(6-23)31-17(29-4-3-21)12(15(16)28)20-8(2)25/h3,9-18,22-23,26-28H,4-6H2,1-2H3,(H,19,24)(H,20,25)/t9-,10-,11-,12-,13+,14-,15-,16-,17-,18+/m0/s1
CH$LINK: CHEMSPIDER 24606162
CH$LINK: INCHIKEY HYNRGMFOPBCTJM-HPSMHGLRSA-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$MASS_SPECTROMETRY: COLLISION_ENERGY 20.0 V
AC$MASS_SPECTROMETRY: DATAFORMAT Centroid
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 897 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 399 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE LOW-ENERGY CID
AC$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$CHROMATOGRAPHY: RETENTION_TIME 7.286 min
AC$CHROMATOGRAPHY: SAMPLING_CONE 23.08 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN
AC$CHROMATOGRAPHY: SOLVENT B H2O

MS$FOCUSED_ION: DERIVATIVE_FORM C27H41N3O13
MS$FOCUSED_ION: DERIVATIVE_MASS 615.26394
MS$FOCUSED_ION: DERIVATIVE_TYPE ABEE (p-Aminobenzoic acid ethyl ester)
MS$FOCUSED_ION: PRECURSOR_M/Z 616.00
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-07vi-0000609000-81461fa6fc0fc178d857
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  203.8 95000 84
  222.0 16130 14
  366.8 23170 20
  376.7 22320 20
  394.7 16450 15
  406.0 34640 31
  406.6 683800 603
  407.2 43630 39
  412.0 26380 23
  412.6 384600 339
  413.2 11610 10
  569.4 65250 58
  597.2 60720 54
  598.1 27370 24
  614.8 330400 292
  615.5 1132000 999
  616.1 92710 82
//