ACCESSION: MSBNK-Fukuyama_Univ-FU000018
RECORD_TITLE: 3-Man3GlcNAc; LC-ESI-QQ; MS2; CE:25V; ODS
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$NAME: 3-Man3GlcNAc
CH$NAME: Man-alpha-1-2Man-alpha-1-3Man-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)O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O
CH$IUPAC: InChI=1S/C26H45NO21/c1-6(32)27-11-15(36)20(10(5-31)42-23(11)41)46-25-19(40)21(14(35)9(4-30)44-25)47-26-22(17(38)13(34)8(3-29)45-26)48-24-18(39)16(37)12(33)7(2-28)43-24/h7-26,28-31,33-41H,2-5H2,1H3,(H,27,32)/t7-,8-,9-,10-,11-,12-,13-,14-,15-,16+,17+,18+,19+,20-,21+,22+,23+,24-,25+,26-/m1/s1
CH$LINK: INCHIKEY RTIMYFZVHHPZAG-JXHJNBNASA-N
CH$LINK: PUBCHEM CID:137628525
CH$LINK: CHEMSPIDER 24606099
CH$LINK: KEGG G00425

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$MASS_SPECTROMETRY: FRAGMENTATION_MODE LOW-ENERGY CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: SCANNING 1 amu/sec (m/z = 20-2040)
AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 101C
AC$CHROMATOGRAPHY: COLUMN_NAME Wakosil 5C18-200 2.0 mm X 250 mm (Wako)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 9/91 at 0 min, 11/89 at 60 min.
AC$CHROMATOGRAPHY: FLOW_RATE 0.2 ml/min
AC$CHROMATOGRAPHY: RETENTION_TIME 43.156 min
AC$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$SPLASH: splash10-00di-0009030010-e9d0e86a19dc2a536a22
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  325.0 59760 60
  370.2 30620 31
  370.8 994900 999
  371.5 68140 68
  372.3 52770 53
  532.2 120900 121
  533.0 253100 254
  534.2 44040 44
  694.2 24260 24
  695.1 53430 54
  856.3 37900 38
  857.1 70170 70
  858.1 30280 30
//