MassBank Record: RP021801



 3-hydroxy-C14 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: RP021801
RECORD_TITLE: 3-hydroxy-C14 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 218

CH$NAME: 3-hydroxy-C14 homoserine lactone CH$NAME: N-(3-Hydroxytetradecanoyl)-DL-homoserine lactone CH$NAME: 3-hydroxy-N-(2-oxooxolan-3-yl)tetradecanamide CH$COMPOUND_CLASS: N/A; Metabolomics Standard CH$FORMULA: C18H33NO4 CH$EXACT_MASS: 327.24096 CH$SMILES: CCCCCCCCCCCC(O)CC(=O)NC1CCOC1=O CH$IUPAC: InChI=1S/C18H33NO4/c1-2-3-4-5-6-7-8-9-10-11-15(20)14-17(21)19-16-12-13-23-18(16)22/h15-16,20H,2-14H2,1H3,(H,19,21) CH$LINK: CAS 172670-99-4 CH$LINK: PUBCHEM CID:11681427 CH$LINK: INCHIKEY IKQUESGRCDRZTI-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 9856155
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$CHROMATOGRAPHY: RETENTION_TIME 5.731 min AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 328.2477 MS$FOCUSED_ION: PRECURSOR_M/Z 328.2482 MS$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$SPLASH: splash10-0fb9-0309000000-023194d03b2dfb296de6 PK$NUM_PEAK: 34 PK$PEAK: m/z int. rel.int. 74.0598 1964 21 83.0851 110 1 84.0438 544 5 97.1005 138 1 102.0546 50878 546 104.0578 116 1 115.038 122 1 120.0654 120 1 123.0411 94 1 129.1019 96 1 135.1964 96 1 147.1472 98 1 171.1391 114 1 173.0075 100 1 173.2341 96 1 191.1792 520 5 193.0983 102 1 209.1894 1554 16 213.1915 94 1 218.0817 98 1 225.0495 104 1 231.099 122 1 237.1007 108 1 283.2122 116 1 289.0342 114 1 292.2259 144 1 294.0742 100 1 300.2557 136 1 310.2372 23890 256 311.2402 3878 41 322.2317 102 1 327.2153 174 1 328.2479 92998 999 330.2534 2134 22 //