MassBank Record: RP020502



 C12-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: RP020502
RECORD_TITLE: C12-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 205

CH$NAME: C12-homoserine lactone CH$NAME: N-Dodecanoyl-DL-homoserine lactone CH$NAME: N-(2-oxooxolan-3-yl)dodecanamide CH$COMPOUND_CLASS: N/A; Metabolomics Standard CH$FORMULA: C16H29NO3 CH$EXACT_MASS: 283.21474 CH$SMILES: CCCCCCCCCCCC(=O)NC1CCOC1=O CH$IUPAC: InChI=1S/C16H29NO3/c1-2-3-4-5-6-7-8-9-10-11-15(18)17-14-12-13-20-16(14)19/h14H,2-13H2,1H3,(H,17,18) CH$LINK: CAS 18627-38-8 CH$LINK: PUBCHEM CID:11565426 CH$LINK: INCHIKEY WILLZMOKUUPJSL-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 9740197
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$CHROMATOGRAPHY: RETENTION_TIME 5.799 min AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 284.2218 MS$FOCUSED_ION: PRECURSOR_M/Z 284.222 MS$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$SPLASH: splash10-0f8j-9810000000-f9c6fb6490b95e50f527 PK$NUM_PEAK: 63 PK$PEAK: m/z int. rel.int. 58.0521 78 1 68.2014 46 1 75.0187 70 1 76.0636 210 5 79.0538 182 4 80.214 42 1 81.0695 11260 275 82.0733 432 10 83.0849 12816 313 84.0442 1378 33 85.1007 24730 604 89.1204 48 1 92.0209 52 1 93.069 42 1 94.0769 54 1 95.0852 23894 583 97.1011 2778 67 99.0788 160 3 99.1165 1478 36 101.0943 118 2 102.0548 40874 999 104.0612 208 5 104.1405 56 1 109.101 8248 201 110.105 694 16 113.1333 324 7 114.0553 128 3 119.0608 68 1 122.037 46 1 123.1166 1042 25 124.0893 132 3 127.0984 58 1 128.0699 60 1 129.2096 48 1 131.0248 54 1 136.1906 56 1 138.2195 48 1 141.0696 98 2 143.0336 46 1 147.08 46 1 147.1139 78 1 149.0217 70 1 158.0363 56 1 160.0338 42 1 164.0612 58 1 165.1634 1298 31 166.1674 342 8 170.1552 64 1 183.1739 17108 418 222.1992 66 1 228.1242 50 1 237.2071 44 1 238.118 56 1 245.1375 44 1 251.1258 48 1 256.2278 328 8 258.1979 102 2 266.2112 7440 181 267.1934 122 2 267.2155 1280 31 268.2143 78 1 281.1971 66 1 284.223 1114 27 //