MassBank Record: IA000047



 9-HOTrE; LC-ESI-QFT; MS2; CE: 30.0; R=30.000; [M-H]1- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: IA000047
RECORD_TITLE: 9-HOTrE; LC-ESI-QFT; MS2; CE: 30.0; R=30.000; [M-H]1-
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_0000137.mzML
COMMENT: PROCESSING averaging of repeated ion fragments at 30.0 NCE within 5 ppm window [MS, MS:1000575, mean of spectra, ]

CH$NAME: 9-HOTrE CH$COMPOUND_CLASS: Natural Product; Lipid Standard CH$FORMULA: C18H30O3 CH$EXACT_MASS: 294.21949 CH$SMILES: CC\C=C/C\C=C/C=C/C(O)CCCCCCCC(O)=O CH$IUPAC: InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h3-4,6,8,11,14,17,19H,2,5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b4-3-,8-6-,14-11+ CH$LINK: CHEBI CHEBI:72625 CH$LINK: INCHIKEY RIGGEAZDTKMXSI-CUHSZNQNSA-N CH$LINK: PUBCHEM CID:10447175
AC$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 293.2122 MS$FOCUSED_ION: PRECURSOR_M/Z 293.2122 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]1-
PK$SPLASH: splash10-00fr-0980000000-28f1da60abc450e5eceb PK$ANNOTATION: m/z annotation exact_mass error(ppm) 59.013523483276366 59.014 59.0135 0.39793058142079196 71.01370124816894 71.014 71.0137 0.01757645278681475 121.10239524841309 121.102 121.1024 -0.039236108590710174 171.10284881591798 171.103 171.1029 -0.2991421070979542 185.1184211730957 185.118 185.1184 0.11437596530030833 231.21190338134767 231.212 231.2119 0.014624453335065724 275.20180358886716 275.202 275.2018 0.013040856549478608 293.21242065429686 precursor 293.212218484909 0.6894985104372698 PK$NUM_PEAK: 8 PK$PEAK: m/z int. rel.int. 59.013523483276366 5489090.225 28 71.01370124816894 413373.1825 2 121.10239524841309 1.059822424E8 542 171.10284881591798 1.588689988E8 813 185.1184211730957 1.18100338E7 60 231.21190338134767 2.116314775E7 108 275.20180358886716 1.951197184E8 999 293.21242065429686 5.53031742E7 282 //

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