ACCESSION: MSBNK-ISAS_Dortmund-IA000013
RECORD_TITLE: 5-HpETE; 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_0001297.mzML
COMMENT: PROCESSING averaging of repeated ion fragments at 20.0 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 20.0 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$SPLASH: splash10-0a4i-7962000000-e10f9d42be9b73534a8d
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
59.013450622558594 59.014 59.0135 -0.8367143349701608
109.06585693359375 109.066 109.0658 0.5220114257094177
129.0557195490057 129.056 129.0558 -0.6233814700551122
155.0713445490057 155.071 155.0714 -0.35758363134281423
163.14919211647728 163.149 163.1493 -0.6612564242576657
203.18037137118253 203.180 203.1804 -0.14090344080073194
273.22226784446025 273.222 273.2223 -0.11769002673317318
299.2014853737571 299.202 299.2016 -0.3831070518427364
317.21180586381394 317.212 317.2119 -0.2967612062906012
335.22255914861506 precursor 335.222783184909 -0.6683206070721812
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
59.013450622558594 344625.53818181815 999
109.06585693359375 85293.52654545453 247
129.0557195490057 128775.21363636364 372
155.0713445490057 122584.49527272728 357
163.14919211647728 75871.54881818182 219
203.18037137118253 197820.08363636368 574
273.22226784446025 81324.36218181819 235
299.2014853737571 22830.937181818183 66
317.21180586381394 90964.56509090909 264
335.22255914861506 37218.888 108
//
