ACCESSION: MSBNK-Fukuyama_Univ-FU000259
RECORD_TITLE: GlcNAc2Man2XylManGlcNAcFucGlcNAc; LC-ESI-QQ; MS2; CE:30V; Amide
DATE: 2016.01.19 (Created 2009.08.28, 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; carrot glycoprotein
CH$NAME: GlcNAc2Man2XylManGlcNAcFucGlcNAc
CH$NAME: GlcNAc-beta-1-2Man-alpha-1-6(GlcNAc-beta-1-2Man-alpha-1-3)(Xyl-beta-1-2)Man-beta-1-4GlcNAc-beta-1-4(Fuc-alpha-1-3)GlcNAc
CH$COMPOUND_CLASS: Natural Product; Oligosaccharide; N-linked glycan; Complex type
CH$FORMULA: C61H102N4O44
CH$EXACT_MASS: 1594.58669
CH$SMILES: OCC(C(OC(O5)C(C(OC(O8)C(OC(C(NC(C)=O)9)OC(CO)C(O)C9O)C(C(O)C8CO)O)C(C5COC(O6)C(OC(O7)C(NC(C)=O)C(C(C(CO)7)O)O)C(O)C(C(CO)6)O)O)OC(C(O)4)OCC(O)C4O)1)OC(OC(C(OC(C3O)OC(C)C(C(O)3)O)2)C(CO)OC(O)C(NC(C)=O)2)C(C1O)NC(C)=O
CH$IUPAC: InChI=1S/C61H102N4O44/c1-14-31(77)41(87)45(91)58(95-14)105-48-30(65-18(5)75)53(92)96-25(11-71)47(48)104-56-29(64-17(4)74)40(86)46(24(10-70)101-56)103-61-52(109-57-44(90)32(78)19(76)12-93-57)49(106-60-51(43(89)36(82)23(9-69)100-60)108-55-28(63-16(3)73)39(85)34(80)21(7-67)98-55)37(83)26(102-61)13-94-59-50(42(88)35(81)22(8-68)99-59)107-54-27(62-15(2)72)38(84)33(79)20(6-66)97-54/h14,19-61,66-71,76-92H,6-13H2,1-5H3,(H,62,72)(H,63,73)(H,64,74)(H,65,75)/t14-,19+,20+,21+,22+,23+,24+,25+,26+,27+,28+,29+,30+,31+,32-,33+,34+,35+,36+,37+,38+,39+,40+,41+,42-,43-,44+,45-,46+,47+,48+,49-,50-,51-,52-,53+,54-,55-,56-,57-,58-,59-,60+,61-/m0/s1
CH$LINK: CHEMSPIDER
24606154
CH$LINK: KEGG
G01432
CH$LINK: INCHIKEY
AVKOSBZBWSUEOK-AUJHOTQJSA-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$MASS_SPECTROMETRY: COLLISION_ENERGY 30.0 V
AC$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 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$CHROMATOGRAPHY: RETENTION_TIME 29.676 min
AC$CHROMATOGRAPHY: SAMPLING_CONE 62.88 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN
AC$CHROMATOGRAPHY: SOLVENT B H2O
MS$FOCUSED_ION: DERIVATIVE_FORM C70H113N5O45
MS$FOCUSED_ION: DERIVATIVE_MASS 1743.67076
MS$FOCUSED_ION: DERIVATIVE_TYPE ABEE (p-Aminobenzoic acid ethyl ester)
MS$FOCUSED_ION: PRECURSOR_M/Z 1744.00
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0006-0012050900-e389b40227d15291c600
PK$NUM_PEAK: 66
PK$PEAK: m/z int. rel.int.
336.1 1831 26
365.6 8018 114
366.4 2585 37
370.7 6522 93
371.4 2264 32
372.1 1626 23
516.9 4507 64
527.6 4468 64
528.5 3188 45
573.4 6537 93
574.4 6205 89
659.5 1567 22
660.8 2536 36
719.1 3069 44
719.9 2919 42
720.8 1426 20
736.1 2199 31
862.4 1639 23
891.8 2814 40
892.7 3188 45
893.6 1745 25
897.9 2959 42
1014.2 1522 22
1024.7 5773 82
1026.4 1652 24
1159.4 2029 29
1171.2 3960 56
1175.3 1592 23
1191.3 1961 28
1193.0 2560 37
1226.3 7296 104
1227.1 7759 111
1228.1 5948 85
1228.9 4721 67
1233.1 2342 33
1261.4 1716 24
1262.8 3896 56
1337.3 5011 71
1373.6 2011 29
1374.5 3216 46
1375.7 1942 28
1377.2 3722 53
1378.5 2426 35
1380.0 2287 33
1393.0 1940 28
1393.9 8117 116
1394.6 1698 24
1395.3 5416 77
1408.6 2678 38
1410.1 1479 21
1523.3 2351 34
1538.9 10800 154
1539.8 17920 256
1540.6 37600 536
1541.6 24070 343
1542.4 4336 62
1596.1 2394 34
1598.3 3965 57
1611.8 1850 26
1741.1 6038 86
1741.8 19610 280
1742.7 51670 737
1743.5 17540 250
1744.1 70030 999
1744.7 7832 112
1745.3 20950 299
//
