ACCESSION: MSBNK-Keio_Univ-KO000776
RECORD_TITLE: N-Formylaspartic acid; 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 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 30 V

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

PK$SPLASH: splash10-0006-9100000000-434952f1f1021af9083b
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  42.000 227723.0 44
  44.100 5128718.0 999
  45.000 826733.5 161
  58.900 54455.5 11
  70.100 89109.0 17
  71.000 836634.5 163
  71.900 123762.5 24
  78.900 831684.0 162
  88.300 856436.5 167
  95.200 19802.0 4
  96.700 64356.5 13
  98.400 103960.5 20
  107.200 84158.5 16
  114.100 178218.0 35
  115.100 232673.5 45
  116.300 693070.0 135
  124.000 574258.0 112
  159.600 24752.5 5
//