MassBank Record: IA000046



 9-HOTrE; LC-ESI-QFT; MS2; CE: 20.0; R=30.000; [M-H]1- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: IA000046
RECORD_TITLE: 9-HOTrE; LC-ESI-QFT; MS2; CE: 20.0; 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 20.0 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 20.0 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$SPLASH: splash10-00bc-0390000000-c8f670d85ca10f7a2b4b PK$ANNOTATION: m/z annotation exact_mass error(ppm) 59.0135498046875 59.014 59.0135 0.8439541376039111 71.01371256510417 71.014 71.0137 0.17693915634055388 121.10239664713542 121.102 121.1024 -0.02768619437985088 171.1028580438523 171.103 171.1029 -0.24521003266907182 185.11842273530505 185.118 185.1184 0.12281493925642939 231.21193004789808 231.212 231.2119 0.12995826794074208 275.2018127441406 275.202 275.2018 0.04630834766872274 293.2123776390439 precursor 293.212218484909 0.5427950299395621 PK$NUM_PEAK: 8 PK$PEAK: m/z int. rel.int. 59.0135498046875 734606.2328571429 2 71.01371256510417 145949.84 0 121.10239664713542 7.14437361904762E7 209 171.1028580438523 1.6333116114285713E8 479 185.11842273530505 2566783.4380952385 7 231.21193004789808 1.4812882095238095E7 43 275.2018127441406 3.404654598095238E8 999 293.2123776390439 2.0247195733333334E8 593 //

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