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MassBank Record: MSBNK-Washington_State_Univ-BML01334

Aspartic Acid; LC-ESI-QTOF; MS2; CE 10 ev; [M-H]-

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

ACCESSION: MSBNK-Washington_State_Univ-BML01334
RECORD_TITLE: Aspartic Acid; LC-ESI-QTOF; MS2; CE 10 ev; [M-H]-
DATE: 2016.01.19 (Created 2012.10.26)
AUTHORS: Cuthbertson DJ, Johnson SR, Lange BM, Institute of Biological Chemistry, Washington State University
LICENSE: CC BY-SA
COMMENT: relative retention time with respect to 9-anthracene Carboxylic Acid is 0.050

CH$NAME: Aspartic Acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C4H7NO4
CH$EXACT_MASS: 133.037508
CH$SMILES: C(C(C(=O)O)N)C(=O)O
CH$IUPAC: InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)
CH$LINK: CAS 56-84-8
CH$LINK: CHEMSPIDER 411
CH$LINK: PUBCHEM CID:424
CH$LINK: INCHIKEY CKLJMWTZIZZHCS-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID30859003

AC$INSTRUMENT: Agilent 1200 RRLC; Agilent 6520 QTOF
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 ev
AC$MASS_SPECTROMETRY: COLLISION_GAS N2
AC$MASS_SPECTROMETRY: SCANNING m/z 100-1000
AC$CHROMATOGRAPHY: COLUMN_NAME Agilent C8 Cartridge Column 2.1X30mm 3.5 micron (guard); Agilent SB-Aq 2.1x50mm 1.8 micron (analytical)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 60 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT linear from 98A/2B at 0 min to 2A/98B at 13 min, hold 6 min at 2A/98B, reequilibration 98A/2B (5 min)
AC$CHROMATOGRAPHY: FLOW_RATE 0.6 ml/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.367
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 132
MS$FOCUSED_ION: PRECURSOR_M/Z 132.0302
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-001i-0900000000-e202212132c6fec1776f
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  113.1805 20 12
  114.0212 189 117
  115.003 735 457
  115.035 26 16
  131.0862 23 14
  132.0308 1607 999
//

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