MassBank Record: MSBNK-Chubu_Univ-UT000247
ACCESSION: MSBNK-Chubu_Univ-UT000247
RECORD_TITLE: 9-HOTrE; LC-ESI-QIT; MS2; CE:25 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 25 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$SPLASH: splash10-00b9-0290000000-949fd4f1624f6e9c6096
PK$NUM_PEAK: 62
PK$PEAK: m/z int. rel.int.
121.040 6250.0 1
121.280 9375.0 1
125.020 12500.0 1
149.200 15625.0 2
153.120 28125.0 3
163.200 6250.0 1
171.116 4081250.0 437
171.720 103125.0 11
172.387 196875.0 21
172.800 34375.0 4
173.267 46875.0 5
174.000 9375.0 1
176.960 15625.0 2
177.195 75000.0 8
177.520 12500.0 1
178.160 9375.0 1
183.280 9375.0 1
185.147 259375.0 28
185.600 6250.0 1
187.840 6250.0 1
191.200 12500.0 1
192.160 9375.0 1
193.200 112500.0 12
193.440 12500.0 1
195.200 6250.0 1
197.200 53125.0 6
203.280 9375.0 1
205.200 9375.0 1
209.040 6250.0 1
220.169 434375.0 47
221.181 1331250.0 143
221.840 12500.0 1
222.000 12500.0 1
222.160 18750.0 2
222.640 25000.0 3
222.960 9375.0 1
223.200 12500.0 1
223.520 12500.0 1
225.360 6250.0 1
231.231 2240625.0 240
231.680 31250.0 3
231.840 21875.0 2
232.080 15625.0 2
232.640 12500.0 1
236.100 1296875.0 139
236.733 15625.0 2
237.040 9375.0 1
237.200 6250.0 1
237.360 12500.0 1
239.120 15625.0 2
248.880 9375.0 1
249.151 218750.0 23
257.205 112500.0 12
257.440 18750.0 2
265.360 15625.0 2
273.360 9375.0 1
275.155 9328125.0 999
275.987 15625.0 2
276.240 21875.0 2
276.400 6250.0 1
291.040 25000.0 3
293.142 4565625.0 489
//