ACCESSION: MSBNK-Fukuyama_Univ-FU000055
RECORD_TITLE: Man5GlcNAc-VI; LC-ESI-QQ; MS2; CE:30V; 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$NAME: Man5GlcNAc-VI
CH$NAME: Man-alpha-1-6(Man-alpha-1-2Man-alpha-1-2Man-alpha-1-3)Man-beta-1-4GlcNAc
CH$COMPOUND_CLASS: Natural Product; Oligosaccharide; N-linked glycan; High-mannose type
CH$FORMULA: C₃₈H₆₅NO₃₁
CH$EXACT_MASS: 1031.35405
CH$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[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O
CH$IUPAC: InChI=1S/C38H65NO31/c1-8(45)39-15-21(51)29(13(6-44)61-33(15)59)67-36-28(58)30(20(50)14(66-36)7-60-34-26(56)22(52)16(46)9(2-40)62-34)68-37-32(25(55)19(49)11(4-42)64-37)70-38-31(24(54)18(48)12(5-43)65-38)69-35-27(57)23(53)17(47)10(3-41)63-35/h9-38,40-44,46-59H,2-7H2,1H3,(H,39,45)/t9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22+,23+,24+,25+,26+,27+,28+,29-,30+,31+,32+,33-,34+,35-,36+,37-,38-/m1/s1
CH$LINK: INCHIKEY NXBYDDNSZRJOFU-LHSMGOMTSA-N
CH$LINK: PUBCHEM CID:91855246
CH$LINK: CHEMSPIDER 24606106
CH$LINK: KEGG G00525

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$MASS_SPECTROMETRY: FRAGMENTATION_MODE LOW-ENERGY CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: SCANNING 1 amu/sec (m/z = 20-2040)
AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 100C
AC$CHROMATOGRAPHY: COLUMN_NAME TSK-GEL Amide-80 2.0 mm X 250 mm (TOSOH)
AC$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$CHROMATOGRAPHY: RETENTION_TIME 20.594 min
AC$CHROMATOGRAPHY: SAMPLING_CONE 62.64 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN
AC$CHROMATOGRAPHY: SOLVENT B H2O

MS$FOCUSED_ION: DERIVATIVE_FORM C47H76N2O32
MS$FOCUSED_ION: DERIVATIVE_MASS 1180.43812
MS$FOCUSED_ION: DERIVATIVE_TYPE ABEE (p-Aminobenzoic acid ethyl ester)
MS$FOCUSED_ION: PRECURSOR_M/Z 1181.02
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-00e9-2409041040-7cfbfbbafb8e0a496906
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  370.3 7211 87
  370.8 82420 999
  371.6 18780 228
  372.4 6905 84
  532.1 9933 120
  532.9 36440 442
  533.7 10310 125
  694.6 12950 157
  695.6 12230 148
  856.2 18780 228
  857.2 30720 372
  858.0 11560 140
  1017.9 7681 93
  1018.9 12090 147
  1019.8 9234 112
  1179.6 5632 68
  1180.4 16790 204
  1181.3 22860 277
  1182.1 10870 132
//