ACCESSION: MSBNK-Fukuyama_Univ-FU000108
RECORD_TITLE: Man6GlcNAc-I; LC-ESI-QQ; MS2; CE:50V; 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$NAME: Man6GlcNAc-I
CH$NAME: Man-alpha-1-2Man-alpha-1-6(Man-alpha-1-3)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: C₄₄H₇₅NO₃₆
CH$EXACT_MASS: 1193.40688
CH$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[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O
CH$IUPAC: InChI=1S/C44H75NO36/c1-9(51)45-17-24(58)34(14(6-50)71-38(17)68)78-43-33(67)36(80-41-30(64)26(60)19(53)11(3-47)73-41)23(57)16(77-43)7-69-39-32(66)35(79-40-29(63)25(59)18(52)10(2-46)72-40)22(56)15(76-39)8-70-44-37(28(62)21(55)13(5-49)75-44)81-42-31(65)27(61)20(54)12(4-48)74-42/h10-44,46-50,52-68H,2-8H2,1H3,(H,45,51)/t10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25+,26+,27+,28+,29+,30+,31+,32+,33+,34-,35+,36+,37+,38-,39+,40-,41-,42-,43+,44+/m1/s1
CH$LINK: INCHIKEY QYQYSHKAXQIILT-KIVOQAIISA-N
CH$LINK: PUBCHEM CID:91845395
CH$LINK: CHEMSPIDER 24606114
CH$LINK: KEGG G01457

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$MASS_SPECTROMETRY: COLLISION_ENERGY 50.0 V
AC$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 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$CHROMATOGRAPHY: RETENTION_TIME 12.477 min
AC$CHROMATOGRAPHY: SAMPLING_CONE 62.88 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN
AC$CHROMATOGRAPHY: SOLVENT B H2O

MS$FOCUSED_ION: DERIVATIVE_FORM C53H86N2O37
MS$FOCUSED_ION: DERIVATIVE_MASS 1342.49094
MS$FOCUSED_ION: DERIVATIVE_TYPE ABEE (p-Aminobenzoic acid ethyl ester)
MS$FOCUSED_ION: PRECURSOR_M/Z 1343.30
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-00di-0009010000-caedad2ea8be63dc77d3
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  325.0 6597 135
  326.0 7314 149
  368.2 2595 53
  370.6 23720 484
  371.4 48990 999
  372.2 21100 430
  486.3 2188 45
  487.6 3112 63
  532.8 7125 145
  533.5 3814 78
  534.1 4686 96
  856.5 2085 43
//