MassBank Record: MSBNK-Chubu_Univ-UT000267
ACCESSION: MSBNK-Chubu_Univ-UT000267
RECORD_TITLE: 9-HpOTrE; LC-ESI-QIT; MS2; CE:35 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$NAME: 9-HpOTrE
CH$NAME: 9S-hydroperoxy-10E,12Z,15Z-octadecatrienoic acid
CH$NAME: 9(S)-HpOTrE
CH$COMPOUND_CLASS: Natural Product; Lipid; Fatty acid
CH$FORMULA: C18H30O4
CH$EXACT_MASS: 310.21441
CH$SMILES: CCC=CCC=CC=CC(OO)CCCCCCCC(O)=O
CH$IUPAC: InChI=1S/C18H30O4/c1-2-3-4-5-6-8-11-14-17(22-21)15-12-9-7-10-13-16-18(19)20/h3-4,6,8,11,14,17,21H,2,5,7,9-10,12-13,15-16H2,1H3,(H,19,20)/b4-3-,8-6?,14-11+
CH$LINK: CAS
111004-08-1
CH$LINK: CAYMAN
45120
CH$LINK: LIPIDBANK
DFA8050
CH$LINK: INCHIKEY
RWKJTIHNYSIIHW-WYVZXCPWSA-N
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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 V
AC$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: splash10-056r-0391000000-bb8b29571da72fb7982c
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
96.720 12500.0 143
153.040 9375.0 107
166.800 6250.0 71
171.100 28125.0 321
185.110 28125.0 321
208.880 12500.0 143
209.040 43750.0 500
209.360 21875.0 250
211.120 9375.0 107
223.200 9375.0 107
227.189 87500.0 999
241.240 9375.0 107
275.120 18750.0 214
308.833 25000.0 285
//