ACCESSION: MSBNK-Fukuyama_Univ-FU000121
RECORD_TITLE: Man7GlcNAc-V; LC-ESI-QQ; MS2; CE:30V; 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$NAME: Man7GlcNAc-V
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 30.0 V
AC$MASS_SPECTROMETRY: DATAFORMAT Centroid
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 896 L/Hr
AC$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$CHROMATOGRAPHY: RETENTION_TIME 29.709 min
AC$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$SPLASH: splash10-0pb9-1001090000-204bddaa76ac41bf6bfe
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  370.4 16840 117
  371.1 42050 293
  371.9 9178 64
  532.8 17060 119
  533.5 8287 58
  695.4 11100 77
  856.5 6460 45
  857.4 6443 45
  1018.1 11080 77
  1019.0 31250 218
  1020.0 17700 123
  1020.6 6697 47
  1180.5 13950 97
  1181.2 6293 44
  1181.9 9345 65
  1342.1 6719 47
  1343.5 10800 75
  1503.5 32970 230
  1504.3 107800 752
  1505.0 12900 90
  1505.6 143300 999
  1506.5 63420 442
  1507.2 10500 73
//