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MassBank Record: KO000777

N-Formylaspartic acid; LC-ESI-QQ; MS2; CE:40 V; [M-H]-

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

ACCESSION: KO000777
RECORD_TITLE: N-Formylaspartic acid; LC-ESI-QQ; MS2; CE:40 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 40 V

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

PK$SPLASH: splash10-0006-9000000000-1dc4ee97518ea2c8ab31
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  42.300 574258.0 133
  43.500 59406.0 14
  44.000 4311885.5 999
  45.100 504951.0 117
  70.100 74257.5 17
  71.200 207921.0 48
  71.900 39604.0 9
  78.700 975248.5 226
  88.300 163366.5 38
  106.900 44554.5 10
  124.100 54455.5 13
//

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