MassBank Record: RP021103



 3-oxo-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: RP021103
RECORD_TITLE: 3-oxo-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 211

CH$NAME: 3-oxo-C12 homoserine lactone CH$NAME: PA Autoinducer CH$NAME: 3-oxo-N-(2-oxooxolan-3-yl)dodecanamide CH$COMPOUND_CLASS: N/A; Metabolomics Standard CH$FORMULA: C16H27NO4 CH$EXACT_MASS: 297.19401 CH$SMILES: CCCCCCCCCC(=O)CC(=O)NC1CCOC1=O CH$IUPAC: InChI=1S/C16H27NO4/c1-2-3-4-5-6-7-8-9-13(18)12-15(19)17-14-10-11-21-16(14)20/h14H,2-12H2,1H3,(H,17,19) CH$LINK: CAS 168982-69-2 CH$LINK: CHEBI 29639 CH$LINK: KEGG C11840 CH$LINK: PUBCHEM CID:127864 CH$LINK: INCHIKEY PHSRRHGYXQCRPU-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 113405
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$CHROMATOGRAPHY: RETENTION_TIME 5.277 min AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 298.2009 MS$FOCUSED_ION: PRECURSOR_M/Z 298.2013 MS$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$SPLASH: splash10-0ffa-9300000000-45561d14b4c162ee9f9d PK$NUM_PEAK: 70 PK$PEAK: m/z int. rel.int. 46.0289 38 1 51.1981 36 1 55.0168 188 9 59.0475 94 4 64.0509 48 2 66.1274 38 1 67.9888 36 1 71.0117 20238 999 73.0278 368 18 73.0644 134 6 75.019 102 5 79.9889 50 2 80.0004 74 3 81.0328 1012 49 81.0691 16152 797 83.0338 74 3 83.0482 516 25 83.0848 1030 50 84.0438 12088 596 85.0277 2816 139 85.1006 11944 589 87.023 62 3 87.042 124 6 87.0793 58 2 91.054 282 13 93.0694 674 33 95.085 10276 507 96.0523 66 3 97.0643 294 14 97.1003 252 12 98.06 1382 68 99.0438 1100 54 99.0555 60 2 102.0545 17186 848 104.0574 58 2 105.0692 166 8 105.1634 74 3 107.0849 98 4 109.0649 80 3 109.1009 196 9 110.1044 100 4 111.0427 82 4 111.0814 78 3 111.1172 56 2 113.0587 1184 58 114.0663 48 2 117.055 64 3 119.0848 120 5 121.1009 70 3 127.0746 196 9 137.0934 68 3 140.0355 44 2 141.091 76 3 152.0825 42 2 155.0607 56 2 155.1058 38 1 155.1417 260 12 161.1317 78 3 165.0317 80 3 169.0836 36 1 182.2021 48 2 184.0102 38 1 191.0884 36 1 197.1534 6494 320 198.1564 748 36 198.174 80 3 206.0369 48 2 206.2048 48 2 241.0224 64 3 252.0272 38 1 //