MassBank Record: MSBNK-Fukuyama_Univ-FU000125
ACCESSION: MSBNK-Fukuyama_Univ-FU000125
RECORD_TITLE: Man7GlcNAc-V; 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$NAME: Man7GlcNAc-V
CH$NAME: Man-alpha-1-2Man-alpha-1-3Man-alpha-1-6(Man-alpha-1-2Man-alpha-1-2Man-alpha-1-3)Man-beta-1-4GlcNAc
CH$COMPOUND_CLASS: Natural Product; Oligosaccharide; N-linked glycan; High-mannose type
CH$FORMULA: C50H85NO41
CH$EXACT_MASS: 1355.45970
CH$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)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)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O
CH$IUPAC: InChI=1S/C50H85NO41/c1-10(59)51-19-27(67)37(17(8-58)79-43(19)77)87-47-36(76)39(89-49-42(32(72)24(64)14(5-55)84-49)92-50-41(31(71)23(63)15(6-56)85-50)91-46-34(74)29(69)21(61)12(3-53)82-46)26(66)18(86-47)9-78-44-35(75)38(25(65)16(7-57)80-44)88-48-40(30(70)22(62)13(4-54)83-48)90-45-33(73)28(68)20(60)11(2-52)81-45/h11-50,52-58,60-77H,2-9H2,1H3,(H,51,59)/t11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28+,29+,30+,31+,32+,33+,34+,35+,36+,37-,38+,39+,40+,41+,42+,43-,44+,45-,46-,47+,48-,49-,50-/m1/s1
CH$LINK: INCHIKEY
VQHYLDCFBWAPDZ-IPSCQJQJSA-N
CH$LINK: PUBCHEM
CID:91851840
CH$LINK: CHEMSPIDER
24606117
CH$LINK: KEGG
G01099
AC$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 20.278 min
AC$CHROMATOGRAPHY: SAMPLING_CONE 62.88 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN
AC$CHROMATOGRAPHY: SOLVENT B H2O
MS$FOCUSED_ION: DERIVATIVE_FORM C59H96N2O42
MS$FOCUSED_ION: DERIVATIVE_MASS 1504.54377
MS$FOCUSED_ION: DERIVATIVE_TYPE ABEE (p-Aminobenzoic acid ethyl ester)
MS$FOCUSED_ION: PRECURSOR_M/Z 1505.30
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-00di-2009041000-5f6c3d3b26d216ed4928
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
324.8 4076 69
370.0 4821 81
370.8 59150 999
371.5 23160 391
372.4 5863 99
487.2 2384 40
532.7 20620 348
533.5 16350 276
534.3 4536 77
694.0 2133 36
694.6 6731 114
695.4 10100 171
855.9 2217 37
857.2 3606 61
1017.9 3318 56
1018.6 10140 171
1019.3 4500 76
1020.1 7160 121
1181.5 5429 92
1341.5 1923 32
1504.0 2304 39
1505.5 3845 65
//