MassBank Record: MSBNK-Waters-WA002713
ACCESSION: MSBNK-Waters-WA002713
RECORD_TITLE: Phosphinothricin; LC-ESI-Q; MS; NEG; 30 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$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$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 30 V
MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5
PK$SPLASH: splash10-001i-1900000000-677c3f52c646c406ed88
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
85 27 27
89 47 47
95 55 55
97 16 16
99 12 12
101 16 16
104 12 12
115 31 31
116 12 12
117 12 12
119 31 31
128 16 16
129 24 24
134 12 12
136 24 24
163 16 16
169 12 12
180 999 999
181 31 31
187 12 12
//