ACCESSION: MSBNK-BGC_Munich-RP021202
RECORD_TITLE: 3-oxo-C14 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 212

CH$NAME: 3-oxo-C14 homoserine lactone
CH$NAME: N-(3-Oxotetradecanoyl)-DL-homoserine lactone
CH$NAME: 3-oxo-N-(2-oxooxolan-3-yl)tetradecanamide
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₁₈H₃₁NO₄
CH$EXACT_MASS: 325.22531
CH$SMILES: CCCCCCCCCCCC(=O)CC(=O)NC1CCOC1=O
CH$IUPAC: InChI=1S/C18H31NO4/c1-2-3-4-5-6-7-8-9-10-11-15(20)14-17(21)19-16-12-13-23-18(16)22/h16H,2-14H2,1H3,(H,19,21)
CH$LINK: CAS 177158-19-9
CH$LINK: PUBCHEM CID:11688418
CH$LINK: INCHIKEY YQFJJDSGBAAUPW-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 9863145

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$CHROMATOGRAPHY: RETENTION_TIME 5.928 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 326.2322
MS$FOCUSED_ION: PRECURSOR_M/Z 326.2326
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$SPLASH: splash10-0fb9-4590000000-772c791887a543856522
PK$NUM_PEAK: 77
PK$PEAK: m/z int. rel.int.
  68.0491 120 1
  70.0287 450 6
  71.0131 414 5
  71.0849 3210 43
  74.023 2616 35
  74.0593 28374 384
  76.0629 86 1
  81.0697 1298 17
  83.085 2374 32
  84.044 1822 24
  85.0277 204 2
  85.1008 2364 32
  93.0419 76 1
  95.0852 3128 42
  97.0526 94 1
  97.1006 348 4
  98.0598 4154 56
  99.0428 80 1
  99.0805 80 1
  99.1167 468 6
  102.0547 50314 682
  104.0583 296 4
  108.2171 74 1
  109.1009 1280 17
  110.1047 172 2
  113.058 74 1
  113.1331 130 1
  114.0316 90 1
  118.1096 112 1
  122.1282 86 1
  123.1164 106 1
  124.0488 86 1
  128.0494 76 1
  136.0525 96 1
  136.1815 74 1
  143.1302 74 1
  144.0641 82 1
  148.0275 92 1
  149.1334 108 1
  159.1119 80 1
  161.1619 88 1
  165.1629 418 5
  169.9865 80 1
  171.0213 122 1
  175.0741 98 1
  183.1738 9308 126
  185.9922 104 1
  190.0137 92 1
  190.0494 96 1
  192.0537 88 1
  192.2464 92 1
  199.1912 120 1
  208.1944 74 1
  209.0382 90 1
  212.0326 74 1
  212.1592 114 1
  223.0754 114 1
  224.1262 112 1
  225.1844 73672 999
  226.1879 10420 141
  226.9984 76 1
  227.1897 632 8
  256.2266 386 5
  262.2147 88 1
  266.2114 1310 17
  267.2169 148 2
  268.2265 5852 79
  269.2294 1074 14
  280.2268 1980 26
  281.2299 456 6
  284.2216 1826 24
  285.2257 352 4
  298.2368 1062 14
  308.2208 848 11
  309.2276 258 3
  326.2326 2852 38
  328.2345 120 1
//