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MassBank Record: KO000282

N-Acetylgalactosamine 6-sulfate; LC-ESI-QQ; MS2; CE:50 V; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: KO000282
RECORD_TITLE: N-Acetylgalactosamine 6-sulfate; LC-ESI-QQ; MS2; CE:50 V; [M-H]-
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID A184

CH$NAME: N-Acetylgalactosamine 6-sulfate
CH$NAME: N-Acetyl-D-galactosamine 6-sulfate
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C8H15NO9S
CH$EXACT_MASS: 301.04675
CH$SMILES: CC(=O)NC(C(O)1)C(O)C(O)C(O1)COS(O)(=O)=O
CH$IUPAC: InChI=1S/C8H15NO9S/c1-3(10)9-5-7(12)6(11)4(18-8(5)13)2-17-19(14,15)16/h4-8,11-13H,2H2,1H3,(H,9,10)(H,14,15,16)/t4-,5-,6+,7-,8-/m1/s1
CH$LINK: CAS 157296-99-6
CH$LINK: KEGG C04255
CH$LINK: PUBCHEM SID:6920
CH$LINK: INCHIKEY WJFVEEAIYIOATH-JAJWTYFOSA-N
CH$LINK: COMPTOX DTXSID00331482

AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 V

MS$FOCUSED_ION: PRECURSOR_M/Z 300
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0002-9200000000-243a4bcb2c54d82f6d4c
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  58.200 54455.5 35
  59.000 108911.0 70
  79.800 49505.0 32
  80.900 128713.0 83
  97.000 1549506.5 999
  100.000 123762.5 80
  139.000 440594.5 284
  198.900 9901.0 6
//

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