ACCESSION: MSBNK-NAIST-KNA00010
RECORD_TITLE: L-Serine; LC-ESI-ITFT; MS2; m/z:104.07; POS
DATE: 2016.01.19 (Created 2009.11.16, modified 2011.08.03)
AUTHORS: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
LICENSE: CC BY-SA

CH$NAME: L-Serine
CH$NAME: L-2-Amino-3-hydroxypropionic acid
CH$NAME: L-3-Hydroxy-alanine
CH$NAME: Serine
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₃H₇NO₃
CH$EXACT_MASS: 105.04259
CH$SMILES: OC[C@H](N)C(O)=O
CH$IUPAC: InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1
CH$LINK: CAS 56-45-1
CH$LINK: CHEBI 17115
CH$LINK: KEGG C00065
CH$LINK: KNAPSACK C00001393
CH$LINK: NIKKAJI J1.195I
CH$LINK: PUBCHEM 3365
CH$LINK: INCHIKEY MTCFGRXMJLQNBG-REOHCLBHSA-N
CH$LINK: COMPTOX DTXSID60883230

AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME TOSOH TSKgel ODS-100V 5um Part no. 21456
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0min:3%, 45min:97%, 50min:97%, 50.1:3%, 57min:3% (acetonitrile)
AC$CHROMATOGRAPHY: FLOW_RATE 0.5 ml/min
AC$CHROMATOGRAPHY: RETENTION_TIME 4.620587 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 0.1%formate-acetonitrile

MS$FOCUSED_ION: BASE_PEAK 86.914650
MS$FOCUSED_ION: PRECURSOR_M/Z 104.07

PK$SPLASH: splash10-000i-9000000000-2e16e9d6f9b3c2688f8a
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  69.050919 429.054535 1
  86.020164 128258.351563 395
  86.914650 324533.343750 999
//