ACCESSION: MSBNK-Fukuyama_Univ-FU000047
RECORD_TITLE: Man4GlcNAc-II; LC-ESI-QQ; MS2; CE:30V; 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$NAME: Man4GlcNAc-II
CH$NAME: Man-alpha-1-6Man-alpha-1-6(Man-alpha-1-3)Man-beta-1-8GlcNAc
CH$COMPOUND_CLASS: Natural Product; Oligosaccharide; N-linked glycan; High-mannose type
CH$FORMULA: C₃₂H₅₅NO₂₆
CH$EXACT_MASS: 869.30123
CH$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[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O)O)O[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O
CH$IUPAC: InChI=1S/C32H55NO26/c1-7(37)33-13-18(42)26(10(4-36)53-28(13)50)58-32-25(49)27(59-31-24(48)20(44)15(39)9(3-35)55-31)17(41)12(57-32)6-52-30-23(47)21(45)16(40)11(56-30)5-51-29-22(46)19(43)14(38)8(2-34)54-29/h8-32,34-36,38-50H,2-6H2,1H3,(H,33,37)/t8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19+,20+,21+,22+,23+,24+,25+,26-,27+,28-,29+,30+,31-,32+/m1/s1
CH$LINK: INCHIKEY ZJOAKTKXOWGFSP-SZWKDZKVSA-N
CH$LINK: PUBCHEM CID:91859618
CH$LINK: CHEMSPIDER 24606104
CH$LINK: KEGG G01368

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$MASS_SPECTROMETRY: COLLISION_ENERGY 30.0 V
AC$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$CHROMATOGRAPHY: COLUMN_NAME Wakosil 5C18-200 2.0 mm X 250 mm (Wako)
AC$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$CHROMATOGRAPHY: RETENTION_TIME 17.949 min
AC$CHROMATOGRAPHY: SAMPLING_CONE 43.10 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN
AC$CHROMATOGRAPHY: SOLVENT B H2O

MS$FOCUSED_ION: DERIVATIVE_FORM C41H66N2O27
MS$FOCUSED_ION: DERIVATIVE_MASS 1018.38529
MS$FOCUSED_ION: DERIVATIVE_TYPE ABEE (p-Aminobenzoic acid ethyl ester)
MS$FOCUSED_ION: PRECURSOR_M/Z 1019.30
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-00e9-1009055010-fbb2e69ee090188f0598
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  324.6 1680 96
  325.4 871.0 50
  370.5 4218 242
  371.3 17420 999
  372.1 4357 250
  486.6 1588 91
  532.3 7596 436
  533.3 6695 384
  534.2 2886 166
  693.8 2076 119
  694.5 3426 196
  695.3 7842 450
  695.9 3459 198
  855.7 872.0 50
  856.5 1592 91
  857.9 2450 141
  1017.9 1040 60
  1019.1 2378 136
  1019.8 1341 77
//