ACCESSION: MSBNK-Fukuyama_Univ-FU000133
RECORD_TITLE: Man7GlcNAc-I; 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$NAME: Man7GlcNAc-I
CH$NAME: Man-alpha-1-2Man-alpha-1-6(Man-alpha-1-3)Man-alpha-1-6(Man-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[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[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)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$IUPAC: InChI=1S/C50H85NO41/c1-10(58)51-19-27(66)38(16(7-57)80-43(19)77)88-48-37(76)40(90-50-42(32(71)24(63)15(6-56)85-50)92-47-35(74)30(69)22(61)13(4-54)83-47)26(65)18(87-48)8-78-44-36(75)39(89-45-33(72)28(67)20(59)11(2-52)81-45)25(64)17(86-44)9-79-49-41(31(70)23(62)14(5-55)84-49)91-46-34(73)29(68)21(60)12(3-53)82-46/h11-50,52-57,59-77H,2-9H2,1H3,(H,51,58)/t11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28+,29+,30+,31+,32+,33+,34+,35+,36+,37+,38-,39+,40+,41+,42+,43-,44+,45-,46-,47-,48+,49+,50-/m1/s1
CH$LINK: INCHIKEY HOUKYKCZGHGTGU-XMYHVMPPSA-N
CH$LINK: PUBCHEM CID:91858540
CH$LINK: CHEMSPIDER 24606119
CH$LINK: KEGG G00717

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$MASS_SPECTROMETRY: SCANNING 1 amu/sec (m/z = 20-2040)
AC$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$CHROMATOGRAPHY: RETENTION_TIME 32.111 min
AC$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$SPLASH: splash10-0pb9-0103090010-6c8a4f176ccd2d2ca6a3
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  370.6 57070 380
  371.4 28160 187
  532.9 17910 119
  695.1 7734 51
  856.3 20460 136
  857.1 43740 291
  858.1 19930 133
  1018.8 10360 69
  1019.7 9115 61
  1180.0 8498 57
  1180.9 22680 151
  1181.8 21060 140
  1341.6 8835 59
  1342.3 14210 95
  1343.3 33410 222
  1344.2 16910 112
  1503.2 29750 198
  1504.1 127500 848
  1504.9 72560 483
  1505.7 150200 999
  1506.6 56600 376
  1507.4 7730 51
//