MassBank Record: RP021502



 3-hydroxy-C8-homoserine lactone; LC-ESI-QTOF; MS2; CE: 20; R=; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: RP021502
RECORD_TITLE: 3-hydroxy-C8-homoserine lactone; LC-ESI-QTOF; MS2; CE: 20; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 AC$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$CHROMATOGRAPHY: RETENTION_TIME 3.575 min AC$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$SPLASH: splash10-0udi-4900000000-10b210a978d38f9452bd PK$NUM_PEAK: 23 PK$PEAK: m/z int. rel.int. 55.0162 928 3 59.0474 1030 3 69.0324 5738 21 75.0557 468 1 80.0575 414 1 83.0486 2438 8 83.0848 30066 110 84.0436 21884 80 85.0274 2708 9 85.0646 322 1 97.1007 70036 256 101.0954 634 2 102.0545 272666 999 107.0855 4520 16 125.096 9256 33 126.0999 684 2 142.1213 306 1 180.1374 296 1 198.1492 1102 4 208.133 1518 5 226.1432 2408 8 227.1465 354 1 244.1531 350 1 //