MassBank Record: UT000252



 9-HOTrE; LC-ESI-QIT; MS2; CE:50 V; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UT000252
RECORD_TITLE: 9-HOTrE; LC-ESI-QIT; MS2; CE:50 V; [M-H]-
DATE: 2016.01.19 (Created 2007.10.19, modified 2011.08.03)
AUTHORS: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo.
LICENSE: CC BY-NC-SA

CH$NAME: 9-HOTrE CH$NAME: 9S-hydroxy-10E,12Z,15Z-octadecatrienoic acid CH$NAME: 9(S)-HOTrE CH$COMPOUND_CLASS: Natural Product; Lipid; Fatty acid CH$FORMULA: C18H30O3 CH$EXACT_MASS: 294.21949 CH$SMILES: CCC=CCC=CC=CC(O)CCCCCCCC(O)=O CH$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+/t17-/m1/s1 CH$LINK: CAS 89886-42-0 CH$LINK: CAYMAN 39420
AC$INSTRUMENT: 4000Q TRAP, Applied Biosystems AC$INSTRUMENT_TYPE: LC-ESI-QIT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 V AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: IGNORE rel.val. < 0.5 MS$DATA_PROCESSING: WHOLE Analyst 1.4.2
PK$SPLASH: splash10-00di-0290000000-20bf330e6e6c156db364 PK$NUM_PEAK: 16 PK$PEAK: m/z int. rel.int. 148.010 90625.0 158 164.107 12500.0 22 165.200 6250.0 11 171.110 31250.0 55 177.040 156250.0 273 192.125 65625.0 115 193.200 6250.0 11 203.040 6250.0 11 204.160 9375.0 16 205.063 393750.0 688 205.520 9375.0 16 217.120 9375.0 16 220.113 559375.0 977 221.120 571875.0 999 222.160 6250.0 11 222.320 6250.0 11 //