MassBank Record: RP021503



 3-hydroxy-C8-homoserine lactone; LC-ESI-QTOF; MS2; CE: 40; R=; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: RP021503
RECORD_TITLE: 3-hydroxy-C8-homoserine lactone; LC-ESI-QTOF; MS2; CE: 40; 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 215

CH$NAME: 3-hydroxy-C8-homoserine lactone CH$NAME: 853799-77-6 CH$NAME: 3-hydroxy-N-(2-oxooxolan-3-yl)octanamide CH$COMPOUND_CLASS: N/A; Metabolomics Standard CH$FORMULA: C12H21NO4 CH$EXACT_MASS: 243.14706 CH$SMILES: CCCCCC(O)CC(=O)NC1CCOC1=O CH$IUPAC: InChI=1S/C12H21NO4/c1-2-3-4-5-9(14)8-11(15)13-10-6-7-17-12(10)16/h9-10,14H,2-8H2,1H3,(H,13,15) CH$LINK: CAS 853799-77-6 CH$LINK: PUBCHEM CID:11586792 CH$LINK: INCHIKEY XCZVBYOXRSFQBH-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 9761556
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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 AC$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$CHROMATOGRAPHY: RETENTION_TIME 3.575 min AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 244.1538 MS$FOCUSED_ION: PRECURSOR_M/Z 244.1543 MS$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$SPLASH: splash10-001i-9200000000-a04a47115a939fcc3cf5 PK$NUM_PEAK: 39 PK$PEAK: m/z int. rel.int. 54.0337 52 2 55.0168 2594 109 57.0323 274 11 59.048 610 25 63.1615 86 3 69.0323 1412 59 71.0488 104 4 71.0862 38 1 76.1087 54 2 76.9863 42 1 80.049 40 1 81.0691 10108 426 82.0647 136 5 82.1207 40 1 83.0482 1608 67 83.0847 8834 372 84.0436 23674 999 85.0278 4512 190 87.0441 98 4 91.0537 1504 63 94.0653 204 8 95.0482 298 12 95.0849 278 11 97.101 3236 136 100.0391 202 8 101.0565 46 1 101.0939 206 8 102.0547 16680 703 103.037 48 2 105.0698 372 15 107.0851 424 17 108.0815 38 1 110.022 114 4 110.0948 54 2 119.0608 118 4 125.0945 250 10 129.993 52 2 150.126 60 2 208.13 64 2 //