ACCESSION: MSBNK-Fukuyama_Univ-FU000285
RECORD_TITLE: GalNAcGlcNAcGA; LC-ESI-QQ; MS2; CE:15V; [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$MASS_SPECTROMETRY: COLLISION_ENERGY 25.0 V
AC$MASS_SPECTROMETRY: DATAFORMAT Centroid
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 897 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 399 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_METHOD LOW-ENERGY CID
AC$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$CHROMATOGRAPHY: RETENTION_TIME 7.269 min
AC$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$SPLASH: splash10-0r00-0043911000-b24403606745d83b4e05
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  203.9 432600 605
  209.9 30590 43
  221.8 84410 118
  287.8 7444 10
  317.7 38760 54
  366.5 147600 207
  367.1 28180 39
  376.5 77180 108
  377.1 14550 20
  388.8 9964 14
  394.6 68630 96
  395.2 9427 13
  405.9 16440 23
  406.5 713900 999
  407.1 40650 57
  412.0 33030 46
  412.6 357400 500
  413.2 17890 25
  568.9 21550 30
  569.6 67750 95
  596.9 22560 32
  597.7 42950 60
  598.3 8116 11
  614.9 38610 54
  615.6 89700 126
  616.3 15050 21
//