MassBank Record: MSBNK-Chubu_Univ-UT000245
ACCESSION: MSBNK-Chubu_Univ-UT000245
RECORD_TITLE: 9-HOTrE; LC-ESI-QIT; MS2; CE:15 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
CH$LINK: INCHIKEY
RIGGEAZDTKMXSI-MEBVTJQTSA-N
AC$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 15 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$SPLASH: splash10-002f-0090000000-964db9fb7680d59f315c
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
153.040 12500.0 1
171.155 2284375.0 114
171.914 153125.0 8
172.320 25000.0 1
172.616 28125.0 1
173.000 56250.0 3
173.520 21875.0 1
176.960 25000.0 1
177.200 43750.0 2
177.760 12500.0 1
193.120 18750.0 1
193.360 12500.0 1
220.053 28125.0 1
220.320 25000.0 1
221.197 703125.0 35
221.680 15625.0 1
221.840 12500.0 1
222.160 12500.0 1
222.400 21875.0 1
223.520 12500.0 1
231.254 2003125.0 100
232.080 18750.0 1
232.560 18750.0 1
236.164 1175000.0 58
236.880 15625.0 1
237.616 12500.0 1
238.080 12500.0 1
238.580 12500.0 1
249.063 25000.0 1
249.280 12500.0 1
257.120 25000.0 1
275.229 11693750.0 582
275.940 175000.0 9
276.253 37500.0 2
276.530 87500.0 4
276.800 40625.0 2
276.960 21875.0 1
277.680 15625.0 1
293.148 20081250.0 999
293.984 37500.0 2
294.240 12500.0 1
//