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MassBank Record: KO000280

N-Acetylgalactosamine 6-sulfate; LC-ESI-QQ; MS2; CE:30 V; [M-H]-

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

ACCESSION: KO000280
RECORD_TITLE: N-Acetylgalactosamine 6-sulfate; LC-ESI-QQ; MS2; CE:30 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 30 V

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

PK$SPLASH: splash10-0002-6900000000-0b66df1afee876f53414
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  59.300 29703.0 19
  95.300 24752.5 16
  97.000 1594061.0 999
  99.900 44554.5 28
  138.900 752476.0 472
  141.700 24752.5 16
  154.200 29703.0 19
  165.800 19802.0 12
  184.000 54455.5 34
  199.000 1420793.5 890
  282.000 133663.5 84
  300.600 212871.5 133
//

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