ACCESSION: MSBNK-ISAS_Dortmund-IA000025
RECORD_TITLE: Maresin 1; LC-ESI-QFT; MS2; CE: 20.0; 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 20.0 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20.0 NCE
AC$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: splash10-0a4i-0429000000-3b36826da34519cdb9b7
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
59.01348094940185 59.013 59.0134 1.371712218890571
93.03459777832032 93.035 93.0345 1.050989905016935
113.06083450317382 113.061 113.0608 0.30517362187173386
123.08155555725098 123.082 123.0815 0.4513858782278858
177.12845458984376 177.128 177.1283 0.8727563227002021
228.1518211364746 228.152 228.1518 0.09264215579618604
250.12091445922852 250.121 250.121 -0.3419975591561576
297.22225189208984 297.222 297.2223 -0.16185834701710397
341.2119537353516 341.212 341.2121 -0.4286619626277245
359.22268829345705 precursor 359.222783184909 -0.2641576660222233
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
59.01348094940185 747396.4445 73
93.03459777832032 524096.55350000004 51
113.06083450317382 2102106.0700000003 207
123.08155555725098 1399299.66 138
177.12845458984376 2404588.94 237
228.1518211364746 410300.3375 40
250.12091445922852 1723418.1349999998 170
297.22225189208984 1466313.56 145
341.2119537353516 1514603.7850000004 149
359.22268829345705 10108317.1 999
//
