MassBank Record: RP021703



 3-hydroxy-C12 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: RP021703
RECORD_TITLE: 3-hydroxy-C12 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 217

CH$NAME: 3-hydroxy-C12 homoserine lactone CH$NAME: 182359-60-0 CH$NAME: 3-hydroxy-N-(2-oxooxolan-3-yl)dodecanamide CH$COMPOUND_CLASS: N/A; Metabolomics Standard CH$FORMULA: C16H29NO4 CH$EXACT_MASS: 299.20966 CH$SMILES: CCCCCCCCCC(O)CC(=O)NC1CCOC1=O CH$IUPAC: InChI=1S/C16H29NO4/c1-2-3-4-5-6-7-8-9-13(18)12-15(19)17-14-10-11-21-16(14)20/h13-14,18H,2-12H2,1H3,(H,17,19) CH$LINK: CAS 182359-60-0 CH$LINK: PUBCHEM CID:11507677 CH$LINK: INCHIKEY RGTXFFYJJNWEPV-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 9682474
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$CHROMATOGRAPHY: RETENTION_TIME 5.065 min AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 300.2164 MS$FOCUSED_ION: PRECURSOR_M/Z 300.2169 MS$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$SPLASH: splash10-00di-9100000000-19af2da19142f747a8ce PK$NUM_PEAK: 50 PK$PEAK: m/z int. rel.int. 57.033 338 4 59.0482 456 6 67.0536 11130 148 69.0692 31794 423 71.0483 372 4 71.085 1668 22 72.008 240 3 72.2086 112 1 73.0642 658 8 74.023 71062 947 74.0593 74946 999 76.0271 136 1 77.0381 846 11 79.0538 11976 159 81.0696 11084 147 82.0735 366 4 83.0488 1162 15 83.0852 21400 285 84.044 26092 347 85.028 5398 71 85.0641 666 8 87.0439 88 1 87.0799 246 3 91.0538 1210 16 92.0574 84 1 93.0696 4760 63 94.0734 394 5 95.0477 378 5 95.0853 5038 67 96.0799 132 1 97.0644 3492 46 97.101 5084 67 98.0578 86 1 98.0685 198 2 99.0808 126 1 100.0395 196 2 102.0547 34832 464 104.0587 242 3 105.0448 156 2 105.0695 212 2 107.0849 2654 35 108.0886 298 3 109.0651 200 2 109.1008 554 7 111.0814 502 6 111.1162 210 2 121.1005 1346 17 122.1046 94 1 163.1493 126 1 181.1568 90 1 //