ACCESSION: MSBNK-Fukuyama_Univ-FU000214
RECORD_TITLE: Man5GlcNAc2-I; LC-ESI-QQ; MS2; CE:25V; Amide
DATE: 2016.01.19 (Created 2009.08.19, modified 2011.05.06)
AUTHORS: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
LICENSE: CC BY-SA
COMMENT: [Chemical] Source; egg albumin, ribonuclease B

CH$NAME: Man5GlcNAc2-I
CH$NAME: Man-alpha-1-6(Man-alpha-1-3)Man-alpha-1-6(Man-alpha-1-3)Man-beta-1-4GlcNAc-beta-1-4GlcNAc
CH$COMPOUND_CLASS: Natural Product; Oligosaccharide; N-linked glycan; High-mannose type
CH$FORMULA: C₄₆H₇₈N₂O₃₆
CH$EXACT_MASS: 1234.43343
CH$SMILES: O(C6COC(C7O)OC(CO)C(C(O)7)O)C(C(O)C(C6O)OC(O5)C(O)C(C(O)C5CO)O)OCC(O1)C(O)C(OC(O4)C(O)C(O)C(O)C(CO)4)C(O)C1OC(C3O)C(OC(C(NC(C)=O)3)OC(C(O)2)C(OC(O)C(NC(C)=O)2)CO)CO
CH$IUPAC: InChI=1S/C46H78N2O36/c1-10(54)47-19-26(61)36(15(6-52)74-40(19)71)81-41-20(48-11(2)55)27(62)37(16(7-53)78-41)82-46-35(70)39(84-45-33(68)30(65)23(58)14(5-51)77-45)25(60)18(80-46)9-73-43-34(69)38(83-44-32(67)29(64)22(57)13(4-50)76-44)24(59)17(79-43)8-72-42-31(66)28(63)21(56)12(3-49)75-42/h12-46,49-53,56-71H,3-9H2,1-2H3,(H,47,54)(H,48,55)/t12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28+,29+,30+,31+,32+,33+,34+,35+,36-,37-,38+,39+,40-,41+,42+,43+,44-,45-,46+/m1/s1
CH$LINK: CHEMSPIDER 24606139
CH$LINK: KEGG G00315
CH$LINK: INCHIKEY XWWHPWNSSSAMOV-AQOPNEMVSA-N

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 100 C
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$CHROMATOGRAPHY: RETENTION_TIME 25.442 min
AC$CHROMATOGRAPHY: SAMPLING_CONE 43.10 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN
AC$CHROMATOGRAPHY: SOLVENT B H2O

MS$FOCUSED_ION: DERIVATIVE_FORM C55H89N3O37
MS$FOCUSED_ION: DERIVATIVE_MASS 1383.51749
MS$FOCUSED_ION: DERIVATIVE_TYPE ABEE (p-Aminobenzoic acid ethyl ester)
MS$FOCUSED_ION: PRECURSOR_M/Z 1383.80
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-001i-2019000000-ca5d6dc69c3d12748d46
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  365.6 7877 30
  366.3 4348 17
  370.6 13210 51
  371.3 4262 16
  527.3 10630 41
  528.1 3268 13
  532.6 3200 12
  572.8 4177 16
  573.8 14810 57
  688.9 6095 24
  689.7 11330 44
  850.8 18040 70
  851.8 23260 90
  852.5 3412 13
  896.5 3213 12
  897.2 11840 46
  898.2 6497 25
  1012.1 7714 30
  1012.7 40530 156
  1013.7 63590 245
  1014.4 24460 94
  1015.1 4009 15
  1058.9 6345 24
  1059.9 13840 53
  1060.7 3146 12
  1220.0 7732 30
  1220.6 47960 185
  1221.3 16870 65
  1222.0 62650 242
  1222.8 13870 53
  1381.6 32850 127
  1382.3 166600 643
  1383.4 259000 999
  1384.1 151000 582
  1385.1 33360 129
//