ACCESSION: MSBNK-Fukuyama_Univ-FU000168
RECORD_TITLE: Man3GlcNAc2; LC-ESI-QQ; MS2; CE:30V; 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

CH$NAME: Man3GlcNAc2
CH$NAME: 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: C₃₄H₅₈N₂O₂₆
CH$EXACT_MASS: 910.32778
CH$SMILES: OC(C(O)1)C(O)C(OC(C2O)C(C(OC(C5CO)C(C(C(O5)OC(C4CO)C(C(NC(C)=O)C(O4)O)O)NC(C)=O)O)OC2COC(O3)C(C(C(O)C(CO)3)O)O)O)OC1CO
CH$IUPAC: InChI=1S/C34H58N2O26/c1-8(41)35-15-20(46)27(12(5-39)55-30(15)53)60-31-16(36-9(2)42)21(47)28(13(6-40)58-31)61-34-26(52)29(62-33-25(51)23(49)18(44)11(4-38)57-33)19(45)14(59-34)7-54-32-24(50)22(48)17(43)10(3-37)56-32/h10-34,37-40,43-53H,3-7H2,1-2H3,(H,35,41)(H,36,42)/t10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22+,23+,24+,25+,26+,27-,28-,29+,30-,31+,32+,33-,34+/m1/s1
CH$LINK: CHEMSPIDER 4450981
CH$LINK: KEGG G00311
CH$LINK: INCHIKEY ZTOKCBJDEGPICW-GWPISINRSA-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$MASS_SPECTROMETRY: COLLISION_ENERGY 30.0 V
AC$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$MASS_SPECTROMETRY: SCANNING 40-2886 amu/sec (m/z = 20-2040)
AC$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$CHROMATOGRAPHY: RETENTION_TIME 14.648 min
AC$CHROMATOGRAPHY: SAMPLING_CONE 43.10 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN
AC$CHROMATOGRAPHY: SOLVENT B H2O

MS$FOCUSED_ION: DERIVATIVE_FORM C43H69N3O27
MS$FOCUSED_ION: DERIVATIVE_MASS 1059.41184
MS$FOCUSED_ION: DERIVATIVE_TYPE ABEE (p-Aminobenzoic acid ethyl ester)
MS$FOCUSED_ION: PRECURSOR_M/Z 1060.80
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-00di-0009064000-813bf0fa61f6c79d80a0
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  324.7 41990 116
  325.5 8069 22
  365.0 23360 65
  365.7 107000 297
  366.3 25210 70
  367.1 7038 20
  370.1 66030 183
  370.7 360200 999
  371.5 51260 142
  372.1 18710 52
  486.7 9837 27
  509.6 6197 17
  526.7 29410 82
  527.3 160700 446
  528.1 72770 202
  528.8 18560 51
  532.6 3868 11
  572.9 69310 192
  573.8 126600 351
  574.8 24150 67
  671.2 3609 10
  688.8 84580 235
  689.6 179600 498
  690.3 71350 198
  691.1 22990 64
  734.3 3817 11
  735.0 18310 51
  735.8 28540 79
  736.7 14190 39
  851.7 5134 14
  896.8 22910 64
  897.7 28170 78
  898.6 15410 43
  1058.6 6735 19
  1059.4 21060 58
  1060.2 13130 36
  1061.1 5859 16
//