ACCESSION: MSBNK-MetaboLights-ML003701
RECORD_TITLE: ectoine; LC-ESI-ITFT; MS2; CE: 50%; R=7500; [M+H]+
DATE: 2014.11.12
AUTHORS: Mark Earll, Stephan Beisken, EMBL-EBI
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2014, European Molecular Biology Laboratory - European Bioinformatics Institute (EMBL-EBI), Hinxton, UK.
PUBLICATION: Beisken S et al (2014) Scientific Data, 1:140029, DOI:10.1038/sdata.2014.29. http://www.ebi.ac.uk/metabolights/MTBLS38
COMMENT: CONFIDENCE standard compound
COMMENT: ML_ID 37

CH$NAME: ectoine
CH$NAME: (6S)-2-methyl-1,4,5,6-tetrahydropyrimidin-3-ium-6-carboxylate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₆H₁₀N₂O₂
CH$EXACT_MASS: 142.0742
CH$SMILES: CC1=NCC[C@@H](C(=O)O)N1
CH$IUPAC: InChI=1S/C6H10N2O2/c1-4-7-3-2-5(8-4)6(9)10/h5H,2-3H2,1H3,(H,7,8)(H,9,10)/t5-/m0/s1
CH$LINK: CHEBI 27592
CH$LINK: KEGG C06231
CH$LINK: PUBCHEM CID:126041
CH$LINK: INCHIKEY WQXNXVUDBPYKBA-YFKPBYRVSA-N
CH$LINK: CHEMSPIDER 112069

AC$INSTRUMENT: LTQ Orbitrap Velos Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 7500
AC$CHROMATOGRAPHY: COLUMN_NAME HSS T3 1.7 um, 2x150 mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 100/0 at 0 min, 90/10 at 7.5 min, 0/100 at 10 min, 0/100 at 12 min, 100/0 at 18 min, 100/0 at 25 min
AC$CHROMATOGRAPHY: FLOW_RATE 250 uL/min at 0 min, 400 uL/min at 7.5 min
AC$CHROMATOGRAPHY: RETENTION_TIME 1.7 min
AC$CHROMATOGRAPHY: SOLVENT A 0.2% Formic Acid
AC$CHROMATOGRAPHY: SOLVENT B 98/2/0.2 Acetonitrile/Water/Formic Acid

MS$FOCUSED_ION: BASE_PEAK 143.0818
MS$FOCUSED_ION: PRECURSOR_M/Z 143.0815
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.7.0

PK$SPLASH: splash10-0007-5900000000-5d49d6913404966a6187
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  97.0764 C5H9N2+ 1 97.076 3.76
  101.0713 C4H9N2O+ 1 101.0709 3.67
  102.0553 C4H8NO2+ 1 102.055 3.58
  143.0821 C6H11N2O2+ 1 143.0815 4.1
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  97.0764 13907189 622
  101.0713 1460792.4 65
  102.0553 91010.8 4
  143.0821 22333476 999
//