MassBank Record: MSBNK-Fukuyama_Univ-FU000025
ACCESSION: MSBNK-Fukuyama_Univ-FU000025
RECORD_TITLE: 3-Man4GlcNAc; LC-ESI-QQ; MS2; CE:25V; 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$NAME: 3-Man4GlcNAc
CH$NAME: Man-alpha-1-2Man-alpha-1-2Man-alpha-1-3Man-beta-1-4GlcNAc
CH$COMPOUND_CLASS: Natural Product; Oligosaccharide; N-linked glycan; High-mannose type
CH$FORMULA: C32H55NO26
CH$EXACT_MASS: 869.30123
CH$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)O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)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)O)O
CH$IUPAC: InChI=1S/C32H55NO26/c1-7(39)33-13-18(44)24(12(6-38)51-28(13)50)56-30-23(49)25(17(43)11(5-37)53-30)57-31-27(21(47)16(42)9(3-35)54-31)59-32-26(20(46)15(41)10(4-36)55-32)58-29-22(48)19(45)14(40)8(2-34)52-29/h8-32,34-38,40-50H,2-6H2,1H3,(H,33,39)/t8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19+,20+,21+,22+,23+,24-,25+,26+,27+,28-,29-,30+,31-,32-/m1/s1
CH$LINK: INCHIKEY
VPXQDSQTNRAFDT-QXSVNXTDSA-N
CH$LINK: PUBCHEM
CID:91852180
CH$LINK: CHEMSPIDER
24606101
CH$LINK: KEGG
G00454
AC$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 898 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 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 C41H66N2O27
MS$FOCUSED_ION: DERIVATIVE_MASS 1018.38529
MS$FOCUSED_ION: DERIVATIVE_TYPE ABEE (p-Aminobenzoic acid ethyl ester)
MS$FOCUSED_ION: PRECURSOR_M/Z 1019.30
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-00e9-6009061000-b087ff2b1fb42949f5ae
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
325.0 14490 32
370.3 63690 140
370.9 454700 999
371.5 27590 61
372.2 75340 166
532.3 118500 260
533.1 271800 597
534.1 70550 155
694.2 32010 70
695.2 62630 138
696.1 22980 50
856.7 17280 38
857.6 28680 63
1017.7 33150 73
1018.4 90120 198
1019.3 214800 472
1020.3 90410 199
//