ACCESSION: MSBNK-Fukuyama_Univ-FU000008
RECORD_TITLE: Man3GlcNAc; LC-ESI-QQ; MS2; CE:20V; Amide
DATE: 2016.01.19 (Created 2009.02.18, modified 2011.05.06)
AUTHORS: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
LICENSE: CC BY-SA

CH$NAME: Man3GlcNAc
CH$NAME: Man-alpha-1-6(Man-alpha-1-3)Man-beta-1-4GlcNAc
CH$COMPOUND_CLASS: Natural Product; Oligosaccharide; N-linked glycan; High-mannose type
CH$FORMULA: C₂₆H₄₅NO₂₁
CH$EXACT_MASS: 707.24841
CH$SMILES: CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O)CO)O[C@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O
CH$IUPAC: InChI=1S/C26H45NO21/c1-6(31)27-11-15(35)21(9(4-30)43-23(11)41)47-26-20(40)22(48-25-19(39)17(37)13(33)8(3-29)45-25)14(34)10(46-26)5-42-24-18(38)16(36)12(32)7(2-28)44-24/h7-26,28-30,32-41H,2-5H2,1H3,(H,27,31)/t7-,8-,9-,10-,11-,12-,13-,14-,15-,16+,17+,18+,19+,20+,21-,22+,23+,24+,25-,26+/m1/s1
CH$LINK: INCHIKEY VEJMLLWTNKQWKM-SHYLFXLQSA-N
CH$LINK: PUBCHEM CID:91847141
CH$LINK: CHEMSPIDER 24606098
CH$LINK: KEGG G00309

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$MASS_SPECTROMETRY: FRAGMENTATION_METHOD LOW-ENERGY CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: SCANNING 1 amu/sec (m/z = 20-2040)
AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 100C
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$CHROMATOGRAPHY: RETENTION_TIME 11.100 min
AC$CHROMATOGRAPHY: SAMPLING_CONE 43.10 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN
AC$CHROMATOGRAPHY: SOLVENT B H2O

MS$FOCUSED_ION: DERIVATIVE_FORM C35H56N2O22
MS$FOCUSED_ION: DERIVATIVE_MASS 856.33247
MS$FOCUSED_ION: DERIVATIVE_TYPE ABEE (p-Aminobenzoic acid ethyl ester)
MS$FOCUSED_ION: PRECURSOR_M/Z 857.30
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0a4j-0003025090-98e88d309fd88a591433
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  324.6 3783 35
  370.1 2829 26
  370.7 54950 508
  371.4 19680 182
  372.2 4901 45
  531.9 3910 36
  532.6 35220 326
  533.4 20420 189
  534.2 8019 74
  694.1 34500 319
  695.0 90400 836
  696.0 27790 257
  696.6 3478 32
  855.5 5787 54
  856.2 52190 483
  857.0 108000 999
  858.0 63650 589
  858.7 5737 53
//