ACCESSION: MSBNK-BGC_Munich-RP000111
RECORD_TITLE: Glycine; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]-
DATE: 2017.10.20
AUTHORS: BGC, Helmholtz Zentrum Muenchen
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1

CH$NAME: Glycine
CH$NAME: 2-azaniumylacetate
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₂H₅NO₂
CH$EXACT_MASS: 75.03203
CH$SMILES: C(C(=O)O)N
CH$IUPAC: InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)
CH$LINK: CAS 56-40-6
CH$LINK: CHEBI 66884
CH$LINK: KEGG C00037
CH$LINK: PUBCHEM CID:750
CH$LINK: INCHIKEY DHMQDGOQFOQNFH-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 730
CH$LINK: COMPTOX DTXSID9020667

AC$INSTRUMENT: maXis plus UHR-ToF-MS, Bruker Daltonics
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10
AC$CHROMATOGRAPHY: COLUMN_NAME BEH C18 1.7um, 2.1x100mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1.12 min, 0.5/99.5 at 6.41 min, 0.5/99.5 at 10.01 min
AC$CHROMATOGRAPHY: FLOW_RATE 400 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.587 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 74.0253
MS$FOCUSED_ION: PRECURSOR_M/Z 74.0248
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.4.0

PK$SPLASH: splash10-00di-9000000000-4dabd76f161efcecfa22
PK$NUM_PEAK: 1
PK$PEAK: m/z int. rel.int.
74.0253 1502 999
//