MassBank Record: RP021301



 3-hydroxy-C4-homoserine lactone; LC-ESI-QTOF; MS2; CE: 10; R=; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: RP021301
RECORD_TITLE: 3-hydroxy-C4-homoserine lactone; LC-ESI-QTOF; MS2; CE: 10; R=; [M+H]+
DATE: 2017.10.25
AUTHORS: BGC, Helmholtz Zentrum Muenchen
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE Standard Compound
COMMENT: INTERNAL_ID 213

CH$NAME: 3-hydroxy-C4-homoserine lactone CH$NAME: 3-hydroxy-N-(2-oxooxolan-3-yl)butanamide CH$COMPOUND_CLASS: N/A; Metabolomics Standard CH$FORMULA: C8H13NO4 CH$EXACT_MASS: 187.08446 CH$SMILES: CC(O)CC(=O)NC1CCOC1=O CH$IUPAC: InChI=1S/C8H13NO4/c1-5(10)4-7(11)9-6-2-3-13-8(6)12/h5-6,10H,2-4H2,1H3,(H,9,11) CH$LINK: CAS 126049-72-7 CH$LINK: PUBCHEM CID:130846 CH$LINK: INCHIKEY FIXDIFPJOFIIEC-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 115719
AC$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 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 0.913 min AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 188.0912 MS$FOCUSED_ION: PRECURSOR_M/Z 188.0917 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: splash10-0udi-0900000000-3b85ce6d5b449537cb2c PK$NUM_PEAK: 23 PK$PEAK: m/z int. rel.int. 63.0916 36 1 69.0332 302 12 74.0231 528 21 84.0447 292 11 87.0435 1712 69 90.0757 44 1 102.0546 24710 999 104.0584 48 1 115.0839 58 2 123.0392 52 2 128.036 56 2 131.032 42 1 142.0259 38 1 143.0224 38 1 145.0039 82 3 149.0306 78 3 150.078 54 2 160.0962 178 7 170.0815 450 18 182.0558 50 2 183.0999 72 2 186.0776 68 2 188.0917 10802 436 //