ACCESSION: MSBNK-Fukuyama_Univ-FU000107
RECORD_TITLE: Man6GlcNAc-I; LC-ESI-QQ; MS2; CE:40V; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40.0 V
AC$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$CHROMATOGRAPHY: RETENTION_TIME 12.797 min
AC$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$SPLASH: splash10-00di-0009021010-d10a543519ff3fc105c6
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  325.5 1228 32
  370.4 13380 353
  371.2 37890 999
  372.1 12930 341
  372.7 1595 42
  487.5 1600 42
  498.2 1377 36
  532.2 4616 122
  533.1 8446 223
  534.1 8387 221
  648.2 1496 39
  694.1 2248 59
  695.3 7413 195
  811.2 1660 44
  856.0 3386 89
  857.4 5880 155
  858.3 2498 66
  1018.6 1808 48
  1020.6 1146 30
  1180.3 1365 36
  1181.7 3381 89
  1182.9 1985 52
  1342.0 1390 37
  1343.0 1490 39
//