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MassBank Record: WA002712

Phosphinothricin; LC-ESI-Q; MS; POS; 15 V

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

ACCESSION: WA002712
RECORD_TITLE: Phosphinothricin; LC-ESI-Q; MS; POS; 15 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2011.05.06)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC

CH$NAME: Phosphinothricin
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C5H12NO4P
CH$EXACT_MASS: 181.05039
CH$SMILES: NC(CCP(C)(O)=O)C(O)=O
CH$IUPAC: InChI=1S/C5H12NO4P/c1-11(9,10)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)(H,9,10)
CH$LINK: CAS 51276-47-2
CH$LINK: INCHIKEY IAJOBQBIJHVGMQ-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID0043973

AC$INSTRUMENT: ZQ, Waters
AC$INSTRUMENT_TYPE: LC-ESI-Q
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: RETENTION_TIME 2.230 min
AC$CHROMATOGRAPHY: COLUMN_NAME 2.1 mm id - 3. 5{mu}m XTerra C18MS
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 35 C
AC$CHROMATOGRAPHY: SAMPLING_CONE 15 V

MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5

PK$SPLASH: splash10-001i-0900000000-65a76c756b39c9658380
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  87 20 20
  96 35 35
  97 39 39
  101 43 43
  104 67 67
  105 24 24
  110 35 35
  114 82 82
  117 12 12
  118 24 24
  122 204 204
  126 43 43
  130 35 35
  133 47 47
  136 212 212
  144 35 35
  148 71 71
  154 16 16
  156 55 55
  159 20 20
  175 27 27
  177 86 86
  179 20 20
  182 999 999
  183 63 63
  184 43 43
  185 16 16
  189 12 12
  192 16 16
//

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