ACCESSION: MSBNK-Fukuyama_Univ-FU000216
RECORD_TITLE: Man5GlcNAc2-I; LC-ESI-QQ; MS2; CE:35V; 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
COMMENT: [Chemical] Source; egg albumin, ribonuclease B

CH$NAME: Man5GlcNAc2-I
CH$NAME: Man-alpha-1-6(Man-alpha-1-3)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: C₄₆H₇₈N₂O₃₆
CH$EXACT_MASS: 1234.43343
CH$SMILES: O(C6COC(C7O)OC(CO)C(C(O)7)O)C(C(O)C(C6O)OC(O5)C(O)C(C(O)C5CO)O)OCC(O1)C(O)C(OC(O4)C(O)C(O)C(O)C(CO)4)C(O)C1OC(C3O)C(OC(C(NC(C)=O)3)OC(C(O)2)C(OC(O)C(NC(C)=O)2)CO)CO
CH$IUPAC: InChI=1S/C46H78N2O36/c1-10(54)47-19-26(61)36(15(6-52)74-40(19)71)81-41-20(48-11(2)55)27(62)37(16(7-53)78-41)82-46-35(70)39(84-45-33(68)30(65)23(58)14(5-51)77-45)25(60)18(80-46)9-73-43-34(69)38(83-44-32(67)29(64)22(57)13(4-50)76-44)24(59)17(79-43)8-72-42-31(66)28(63)21(56)12(3-49)75-42/h12-46,49-53,56-71H,3-9H2,1-2H3,(H,47,54)(H,48,55)/t12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28+,29+,30+,31+,32+,33+,34+,35+,36-,37-,38+,39+,40-,41+,42+,43+,44-,45-,46+/m1/s1
CH$LINK: CHEMSPIDER 24606139
CH$LINK: KEGG G00315
CH$LINK: INCHIKEY XWWHPWNSSSAMOV-AQOPNEMVSA-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$MASS_SPECTROMETRY: COLLISION_ENERGY 35.0 V
AC$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 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$CHROMATOGRAPHY: RETENTION_TIME 25.433 min
AC$CHROMATOGRAPHY: SAMPLING_CONE 43.10 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN
AC$CHROMATOGRAPHY: SOLVENT B H2O

MS$FOCUSED_ION: DERIVATIVE_FORM C55H89N3O37
MS$FOCUSED_ION: DERIVATIVE_MASS 1383.51749
MS$FOCUSED_ION: DERIVATIVE_TYPE ABEE (p-Aminobenzoic acid ethyl ester)
MS$FOCUSED_ION: PRECURSOR_M/Z 1383.80
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0ir0-7029042060-eb79273d07b52e994410
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
  324.8 14250 179
  365.1 7018 88
  365.7 50130 629
  366.4 5371 67
  367.4 1902 24
  370.0 7095 89
  370.7 79660 999
  371.4 21040 264
  372.2 1783 22
  486.7 2973 37
  526.9 10960 137
  527.6 42180 529
  528.2 9262 116
  533.1 3116 39
  572.8 8487 106
  573.5 34310 430
  574.2 14380 180
  688.3 1596 20
  688.9 13830 173
  689.7 26620 334
  690.6 7525 94
  735.1 5640 71
  736.0 8303 104
  850.7 30830 387
  851.6 58110 729
  852.4 13750 172
  853.3 3331 42
  896.4 3621 45
  897.0 21430 269
  898.0 16030 201
  898.8 3180 40
  1012.1 9224 116
  1012.8 48210 605
  1013.7 75160 943
  1014.5 13870 174
  1015.2 3346 42
  1058.7 11940 150
  1059.8 15410 193
  1060.5 3276 41
  1061.6 9250 116
  1219.7 1749 22
  1220.4 7700 97
  1221.2 15710 197
  1222.0 18530 232
  1222.8 5728 72
  1381.5 4094 51
  1382.5 13890 174
  1383.1 4041 51
  1383.9 11360 142
//