ACCESSION: MSBNK-ISAS_Dortmund-IA000026
RECORD_TITLE: Maresin 1; LC-ESI-QFT; MS2; CE: 30.0; 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 30.0 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30.0 NCE
AC$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: splash10-072c-5940000000-1ba1bdf6519da86f64e8
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
59.01348056793213 59.013 59.0134 1.3652480984270408
93.0345890045166 93.035 93.0345 0.956682914481838
113.06083946228027 113.061 113.0608 0.34903591937283507
123.08156127929688 123.082 123.0815 0.4978757723097543
177.12845916748046 177.128 177.1283 0.8985999440681596
228.15180053710938 228.152 228.1518 0.0023541754498771204
250.1209289550781 250.121 250.121 -0.28404221110711336
297.22227478027344 297.222 297.2223 -0.08485139432967108
341.2118835449219 341.212 341.2121 -0.6343710499886358
359.2228149414062 precursor 359.222783184909 0.08840334944532366
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
59.01348056793213 1370985.3399999999 608
93.0345890045166 1994679.1900000002 884
113.06083946228027 2252343.7199999997 999
123.08156127929688 1734016.0899999999 769
177.12845916748046 1378657.4249999998 611
228.15180053710938 1178165.5550000002 522
250.1209289550781 887406.4114999998 393
297.22227478027344 348229.25549999997 154
341.2118835449219 127848.88575000002 56
359.2228149414062 268575.419 119
//
