ACCESSION: MSBNK-BGC_Munich-RP000702
RECORD_TITLE: L-Serine; LC-ESI-QTOF; MS2; CE: 20; 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 7

CH$NAME: L-Serine
CH$NAME: (2S)-2-amino-3-hydroxypropanoic acid
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₃H₇NO₃
CH$EXACT_MASS: 105.04259
CH$SMILES: C([C@@H](C(=O)O)N)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$LINK: PUBCHEM CID:5951
CH$LINK: INCHIKEY MTCFGRXMJLQNBG-REOHCLBHSA-N
CH$LINK: CHEMSPIDER 5736
CH$LINK: COMPTOX DTXSID60883230

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 POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20
AC$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$CHROMATOGRAPHY: RETENTION_TIME 0.602 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 60.0435
MS$FOCUSED_ION: PRECURSOR_M/Z 106.0499
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$SPLASH: splash10-00dr-9000000000-641b0ac44fab8795a532
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  48.0077 82 30
  58.0652 52 19
  61.0401 346 129
  62.0479 106 39
  70.0281 2666 999
  88.0389 1390 520
  106.0496 104 38
//