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MassBank Record: MSBNK-RIKEN_ReSpect-PT109860

(2S)-2-(3-aminopropanoylamino)-3-(3-methylimidazol-4-yl)propanoic acid, beta-Alanyl-3-methyl-L-histidine, L-Anserine nitrate salt, beta-Ala-3-Me-His; LC-ESI-QTOF; MS2

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

ACCESSION: MSBNK-RIKEN_ReSpect-PT109860
RECORD_TITLE: (2S)-2-(3-aminopropanoylamino)-3-(3-methylimidazol-4-yl)propanoic acid, beta-Alanyl-3-methyl-L-histidine, L-Anserine nitrate salt, beta-Ala-3-Me-His; LC-ESI-QTOF; MS2
DATE: 2008.07.28
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-NC
COPYRIGHT: Copyright(C) 2009 Plant Science Center, RIKEN
COMMENT: Build 1 2009/06/24
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: (2S)-2-(3-aminopropanoylamino)-3-(3-methylimidazol-4-yl)propanoic acid
CH$NAME: beta-Alanyl-3-methyl-L-histidine
CH$NAME: L-Anserine nitrate salt
CH$NAME: beta-Ala-3-Me-His
CH$COMPOUND_CLASS: CLASS1 Amino acid CLASS2 Serine
CH$FORMULA: C10H16N4O3
CH$EXACT_MASS: 240.263
CH$SMILES: CN1C=NC=C1CC(C(=O)O)NC(=O)CCN
CH$IUPAC: InChI=1S/C10H16N4O3/c1-14-6-12-5-7(14)4-8(10(16)17)13-9(15)2-3-11/h5-6,8H,2-4,11H2,1H3,(H,13,15)(H,16,17)
CH$LINK: CAS 584-85-0
CH$LINK: INCHIKEY MYYIAHXIVFADCU-UHFFFAOYSA-N

AC$INSTRUMENT: Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-45 V
AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SOLVENT CH3CN/H2O

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 241.13003

PK$SPLASH: splash10-052g-3950000000-656f64d2f4533d03073e
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  95.0617 273.8 231
  96.0696 500.0 421
  97.0777 146.7 124
  109.0776 1141.0 961
  126.1046 353.3 298
  153.0686 222.1 187
  170.0946 481.6 406
  224.1054 107.4 90
  241.13 1186.0 999
//

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