ACCESSION: MSBNK-Keio_Univ-KO001330
RECORD_TITLE: DL-threo-beta-Methylaspartic 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 M009

CH$NAME: threo-b-methylaspartate
CH$NAME: L-threo-3-Methylaspartate
CH$NAME: DL-threo-beta-Methylaspartic acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₅H₉NO₄
CH$EXACT_MASS: 147.05316
CH$SMILES: OC(=O)[C@@H](C)[C@H](N)C(O)=O
CH$IUPAC: InChI=1S/C5H9NO4/c1-2(4(7)8)3(6)5(9)10/h2-3H,6H2,1H3,(H,7,8)(H,9,10)/t2-,3-/m0/s1
CH$LINK: KEGG C03618
CH$LINK: PUBCHEM SID:6402
CH$LINK: INCHIKEY LXRUAYBIUSUULX-HRFVKAFMSA-N

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$FOCUSED_ION: PRECURSOR_M/Z 146
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0fki-9500000000-dc08fcad04f8380c57f9
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  41.900 168317.0 409
  59.400 19802.0 48
  62.900 74257.5 181
  71.900 267327.0 650
  72.800 188119.0 457
  73.400 54455.5 132
  79.300 29703.0 72
  80.700 54455.5 132
  85.100 306931.0 746
  99.800 9901.0 24
  102.000 410891.5 999
  110.300 178218.0 433
  129.400 19802.0 48
  146.100 64356.5 156
//