ACCESSION: MSBNK-Fukuyama_Univ-FU000167
RECORD_TITLE: Man3GlcNAc2; 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

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$MASS_SPECTROMETRY: COLLISION_ENERGY 25.0 V
AC$MASS_SPECTROMETRY: DATAFORMAT Centroid
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 897 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 399 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_METHOD LOW-ENERGY CID
AC$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$CHROMATOGRAPHY: RETENTION_TIME 14.741 min
AC$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$SPLASH: splash10-059i-6008059130-f7baa8622201b4cf2189
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  324.1 3534 10
  324.8 20190 59
  365.0 20330 60
  365.7 80010 236
  366.5 11120 33
  370.1 57030 168
  370.7 312700 921
  371.5 61140 180
  372.3 5749 17
  486.1 4012 12
  487.0 5669 17
  509.4 3511 10
  526.9 39670 117
  527.7 125300 369
  528.6 29800 88
  532.3 4595 14
  572.5 5451 16
  573.1 100200 295
  574.0 82730 244
  574.9 18760 55
  688.7 169800 500
  689.6 339200 999
  690.3 92910 274
  691.0 31340 92
  734.7 22830 67
  735.7 40870 120
  736.7 19550 58
  851.2 6267 18
  852.0 5540 16
  896.6 52740 155
  897.1 11260 33
  897.7 116000 342
  898.7 39150 115
  899.4 9295 27
  1013.4 4794 14
  1058.2 52900 156
  1059.1 122400 360
  1059.9 220400 649
  1060.8 71400 210
  1061.4 7542 22
//