MassBank Record: MSBNK-IPB_Halle-PB000387

Alanine; LC-ESI-QTOF; MS2; CE:10 eV; [M+H]+

---

ACCESSION: MSBNK-IPB_Halle-PB000387
RECORD_TITLE: Alanine; LC-ESI-QTOF; MS2; CE:10 eV; [M+H]+
DATE: 2016.01.19 (Created 2008.01.02, modified 2013.06.04)
AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
LICENSE: CC BY-SA
COMMENT: IPB_RECORD: 245
COMMENT: CONFIDENCE confident structure

---

CH$NAME: Alanine
CH$NAME: 2-aminopropanoic acid
CH$COMPOUND_CLASS: Natural Product; amino acid
CH$FORMULA: C₃H₇NO₂
CH$EXACT_MASS: 89.04768
CH$SMILES: CC(C(=O)O)N
CH$IUPAC: InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)
CH$LINK: INCHIKEY QNAYBMKLOCPYGJ-UHFFFAOYSA-N
CH$LINK: KEGG C00041
CH$LINK: PUBCHEM CID:602
CH$LINK: COMPTOX DTXSID6031255

---

AC$INSTRUMENT: API QSTAR Pulsar i
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

---

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

---

PK$SPLASH: splash10-0006-9000000000-7316581ed9372eeedde0
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
  44.049 6108.021 609
  90.056 10000.000 999
//