ACCESSION: MSBNK-ISAS_Dortmund-IA000027
RECORD_TITLE: Maresin 1; LC-ESI-QFT; MS2; CE: 40.0; R=30.000; [M-H]-
DATE: 2018.11.21
AUTHORS: Nils Hoffmann, Dominik Kopczynski, Bing Peng
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2019, Leibniz Institut fuer Analytische Wissenschaften - ISAS - e.V., Dortmund, Germany
COMMENT: CONFIDENCE standard compound
COMMENT: NATIVE_RUN_ID QExHF03_NM_0001319.mzML
COMMENT: PROCESSING averaging of repeated ion fragments at 40.0 NCE within 5 ppm window [MS, MS:1000575, mean of spectra, ]
CH$NAME: Maresin 1
CH$COMPOUND_CLASS: Natural Product; Lipid Standard
CH$FORMULA: C22H32O4
CH$EXACT_MASS: 360.23006
CH$SMILES: C(CC/C=C\C[C@@H](O)/C=C/C=C/C=C\[C@H](C/C=C\C/C=C\CC)O)(O)=O
CH$IUPAC: InChI=1S/C22H32O4/c1-2-3-4-5-6-10-15-20(23)16-11-7-8-12-17-21(24)18-13-9-14-19-22(25)26/h3-4,6-13,16-17,20-21,23-24H,2,5,14-15,18-19H2,1H3,(H,25,26)/b4-3-,8-7+,10-6-,13-9-,16-11-,17-12+/t20-,21-/m0/s1
CH$LINK: CHEBI
CHEBI:138249
CH$LINK: INCHIKEY
HLHYXXBCQOUTGK-FHCQLJOMSA-N
CH$LINK: PUBCHEM
CID:60201795
AC$INSTRUMENT: Q-Exactive HF, Thermo Scientific [MS:1002523]
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40.0 NCE
AC$MASS_SPECTROMETRY: RESOLUTION 30.000
MS$FOCUSED_ION: BASE_PEAK 359.2228
MS$FOCUSED_ION: PRECURSOR_M/Z 359.2228
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-06r6-9510000000-7ebaa315721a8f691262
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
59.01347827911377 59.013 59.0134 1.326463375645859
93.03458175659179 93.035 93.0345 0.8787771396919748
113.06083641052246 113.061 113.0608 0.3220437362952344
123.08156127929688 123.082 123.0815 0.49787577230975427
177.12845916748046 177.128 177.1283 0.8985999440681596
228.15179519653321 228.152 228.1518 -0.021053819454721477
250.12092132568358 250.121 250.121 -0.3145450258697683
297.2226000334087 297.222 297.2223 1.0094579333338496
341.21290588378906 341.212 341.2121 2.361826526789854
359.22259521484375 precursor 359.222783184909 -0.5232687737754809
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
59.01347827911377 1506710.2499999998 527
93.03458175659179 2852975.1999999993 999
113.06083641052246 1429929.1099999999 500
123.08156127929688 875892.5475 306
177.12845916748046 269460.199 94
228.15179519653321 457728.34699999995 160
250.12092132568358 126193.11669999998 44
297.2226000334087 25641.69231578947 8
341.21290588378906 6993.139 2
359.22259521484375 4740.6753 1
//
