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MassBank Record: KO000775

N-Formylaspartic acid; LC-ESI-QQ; MS2; CE:20 V; [M-H]-

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

ACCESSION: KO000775
RECORD_TITLE: N-Formylaspartic acid; LC-ESI-QQ; MS2; CE:20 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 F022

CH$NAME: N-Formylaspartate
CH$NAME: N-Formyl-L-aspartate
CH$NAME: N-Formylaspartic acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C5H7NO5
CH$EXACT_MASS: 161.03242
CH$SMILES: O=CN[C@@H](CC(O)=O)C(O)=O
CH$IUPAC: InChI=1S/C5H7NO5/c7-2-6-3(5(10)11)1-4(8)9/h2-3H,1H2,(H,6,7)(H,8,9)(H,10,11)/t3-/m0/s1
CH$LINK: CAS 19427-28-2
CH$LINK: CHEBI 16923
CH$LINK: KEGG C01044
CH$LINK: NIKKAJI J242.809A
CH$LINK: PUBCHEM SID:4286
CH$LINK: INCHIKEY MQUUQXIFCBBFDP-VKHMYHEASA-N
CH$LINK: COMPTOX DTXSID30941154

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 20 V

MS$FOCUSED_ION: PRECURSOR_M/Z 160
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-014i-2900000000-7993aa081cac8c29ecb0
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  42.100 39604.0 2
  44.100 2504953.0 121
  45.100 1311882.5 63
  70.200 123762.5 6
  71.000 896040.5 43
  72.100 698020.5 34
  78.700 84158.5 4
  88.200 2094061.5 101
  97.000 113861.5 5
  97.900 1217823.0 59
  114.000 2277230.0 110
  115.100 2405943.0 116
  116.000 20757446.5 999
  123.900 2678220.5 129
  131.600 123762.5 6
  141.800 628713.5 30
  142.800 44554.5 2
  160.100 3613865.0 174
//

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