ACCESSION: MSBNK-ISAS_Dortmund-IA000014
RECORD_TITLE: 5-HpETE; 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_0001297.mzML
COMMENT: PROCESSING averaging of repeated ion fragments at 30.0 NCE within 5 ppm window [MS, MS:1000575, mean of spectra, ]
CH$NAME: 5-HpETE
CH$COMPOUND_CLASS: Natural Product; Lipid Standard
CH$FORMULA: C20H32O4
CH$EXACT_MASS: 336.23006
CH$SMILES: C(CC/C=C\C/C=C\C/C=C\C=C\C(CCCC(=O)O)OO)CC
CH$IUPAC: InChI=1S/C20H32O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(24-23)17-15-18-20(21)22/h6-7,9-10,12-14,16,19,23H,2-5,8,11,15,17-18H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-,16-14+
CH$LINK: CHEBI
CHEBI:91268
CH$LINK: INCHIKEY
JNUUNUQHXIOFDA-XTDASVJISA-N
CH$LINK: PUBCHEM
CID:5283171
AC$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 335.2225
MS$FOCUSED_ION: PRECURSOR_M/Z 335.2225
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0a4i-9530000000-9aef90895bff48253eee
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
59.01345443725586 59.014 59.0135 -0.7720732398711582
109.06585624001242 109.066 109.0658 0.515652133236225
129.05574174360797 129.056 129.0558 -0.4514046796068932
155.0713750665838 155.071 155.0714 -0.16078668409786767
163.14923789284447 163.149 163.1493 -0.3806768128986222
203.18040466308594 203.180 203.1804 0.02295047133395679
273.222412109375 273.222 273.2223 0.4103229311137056
299.20153253728694 299.202 299.2016 -0.22547577637647737
317.211875221946 317.212 317.2119 -0.07811199387999267
335.22281222873266 precursor 335.222783184909 0.08664036299551138
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
59.01345443725586 343782.67000000004 999
109.06585624001242 63813.799 185
129.05574174360797 57886.736999999994 168
155.0713750665838 75509.58863636362 220
163.14923789284447 28514.92672727273 83
203.18040466308594 114172.07554545457 332
273.222412109375 23031.996818181815 66
299.20153253728694 4576.1134 13
317.211875221946 8568.213536363637 25
335.22281222873266 3224.425366666667 9
//
