MassBank Record: RP021013



 3-oxo-C10-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: RP021013
RECORD_TITLE: 3-oxo-C10-homoserine lactone; LC-ESI-QTOF; MS2; CE: 40; R=; [M-H]-
DATE: 2017.11.29
AUTHORS: BGC, Helmholtz Zentrum Muenchen
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE Standard Compound
COMMENT: INTERNAL_ID 210

CH$NAME: 3-oxo-C10-homoserine lactone CH$NAME: N-(3-Oxodecanoyl)-DL-homoserine lactone CH$NAME: 3-oxo-N-(2-oxooxolan-3-yl)decanamide CH$COMPOUND_CLASS: N/A; Metabolomics Standard CH$FORMULA: C14H23NO4 CH$EXACT_MASS: 269.1627 CH$SMILES: CCCCCCCC(=O)CC(=O)NC1CCOC1=O CH$IUPAC: InChI=1S/C14H23NO4/c1-2-3-4-5-6-7-11(16)10-13(17)15-12-8-9-19-14(12)18/h12H,2-10H2,1H3,(H,15,17) CH$LINK: PUBCHEM CID:11680589 CH$LINK: INCHIKEY KYGIKEQVUKTKRR-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 9855317
AC$INSTRUMENT: maXis plus UHR-ToF-MS, Bruker Daltonics AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$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 4.591 min AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 268.1558 MS$FOCUSED_ION: PRECURSOR_M/Z 268.1554 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: splash10-0a4i-9100000000-e37be6c29a147a977935 PK$NUM_PEAK: 52 PK$PEAK: m/z int. rel.int. 52.0189 82 4 57.0346 19752 999 67.0196 136 6 68.0143 154 7 68.0502 120 6 68.9982 1340 67 69.0346 1576 79 70.0059 202 10 70.0299 506 25 71.0139 108 5 71.0508 158 7 72.0089 848 42 72.0459 58 2 79.0193 72 3 80.0253 52 2 80.0501 46 2 81.0349 280 14 83.0126 48 2 84.0202 58 2 84.046 954 48 93.033 38 1 94.0306 300 15 96.0212 30 1 96.0452 76 3 97.0487 32 1 98.0012 304 15 98.0255 74 3 98.0691 32 1 106.0419 30 1 112.041 584 29 121.0545 32 1 123.0311 32 1 125.0962 86 4 126.0193 52 2 139.1117 70 3 141.1287 662 33 143.1082 284 14 150.0228 40 2 152.0341 32 1 167.1079 1350 68 168.1118 46 2 190.0876 38 1 192.1405 40 2 195.1404 72 3 202.122 30 1 220.1348 592 29 221.1401 42 2 222.1151 114 5 223.1222 62 3 236.079 32 1 250.145 176 8 268.1552 66 3 //