MassBank Record: MSBNK-Kyoto_Univ-CA000166
ACCESSION: MSBNK-Kyoto_Univ-CA000166
RECORD_TITLE: Methyl-9-hydroperoxy-delta10E,12Z-octadecadienoic acid; FAB-EBEB; MS2; m/z: 311.22; [M-CH3]-
DATE: 2016.01.19 (Created 2007.03.15, modified 2011.05.06)
AUTHORS: Akimoto N, Graduate School of Pharmaceutical Sciences, Kyoto University and Maoka T, Research Institute for Production Development
LICENSE: CC BY-SA
CH$NAME: Methyl-9-hydroperoxy-delta10E,12Z-octadecadienoate
CH$NAME: LOOH-3
CH$NAME: Methyl-9-hydroperoxy-delta10E,12Z-octadecadienoic acid
CH$COMPOUND_CLASS: Natural Product; Lipid
CH$FORMULA: C19H34O4
CH$EXACT_MASS: 326.24571
CH$SMILES: CCCCCC=CC=CC(OO)CCCCCCCC(=O)OC
CH$IUPAC: InChI=1S/C19H34O4/c1-3-4-5-6-7-9-12-15-18(23-21)16-13-10-8-11-14-17-19(20)22-2/h7,9,12,15,18,21H,3-6,8,10-11,13-14,16-17H2,1-2H3/b9-7-,15-12+
CH$LINK: CHEMSPIDER
21781950
CH$LINK: INCHIKEY
NAIVAZYIMZYEHW-BSZOFBHHSA-N
AC$INSTRUMENT: JMS-HX/HX 110A, JEOL
AC$INSTRUMENT_TYPE: FAB-EBEB
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: ATOM_GUN_CURRENT 5 mA
AC$MASS_SPECTROMETRY: BOMBARDMENT 6 kV xenon
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 3 kV
AC$MASS_SPECTROMETRY: COLLISION_GAS Ar
AC$MASS_SPECTROMETRY: GAS_PRESSURE adjust to attenuate the intensity of the precursor ion by 30 %
AC$MASS_SPECTROMETRY: IONIZATION FAB
AC$MASS_SPECTROMETRY: MATRIX 1-2 uL m-NBA
AC$MASS_SPECTROMETRY: PROBE_TIP stainless-steel
MS$FOCUSED_ION: BASE_PEAK 311.2696
MS$FOCUSED_ION: PRECURSOR_M/Z 311.22
MS$FOCUSED_ION: PRECURSOR_TYPE [M-CH3]-
PK$SPLASH: splash10-03dl-0097000000-af03543129487b43367d
PK$NUM_PEAK: 311
PK$PEAK: m/z int. rel.int.
13.9232 0.01 0
14.8889 0.01 0
15.8886 0.01 0
16.9074 0.20 2
24.9208 0.02 0
26.9195 0.03 0
28.8950 0.01 0
30.8073 0.01 0
31.8788 0.03 0
32.8862 0.03 0
37.8580 0.01 0
38.9101 0.02 0
39.9616 0.01 0
40.9293 0.06 1
42.9289 0.04 0
43.9003 0.11 1
44.9340 0.04 0
50.9322 0.01 0
52.9551 0.01 0
53.9278 0.01 0
54.9505 0.03 0
56.9337 0.04 0
57.9178 1.43 14
58.9109 0.08 1
59.8213 0.02 0
60.9033 0.03 0
61.9665 0.01 0
64.9641 0.04 0
66.0173 0.01 0
66.9390 0.05 0
68.9313 0.04 0
70.9162 1.52 15
71.9220 0.15 1
72.8909 0.02 0
73.8909 0.05 0
76.9611 0.01 0
78.8887 0.01 0
79.9098 0.03 0
80.0090 0.01 0
80.9793 0.02 0
81.9591 0.02 0
82.0828 0.01 0
83.0036 0.02 0
83.9484 0.04 0
84.9079 0.02 0
85.9457 0.40 4
86.9247 0.02 0
87.8494 0.01 0
88.9485 0.01 0
90.9671 0.01 0
92.9582 0.04 0
94.9656 0.06 1
95.9736 0.02 0
96.9620 0.22 2
98.9854 0.77 8
100.0049 0.04 0
100.9903 0.01 0
102.0250 0.01 0
103.0126 0.01 0
105.0080 0.02 0
106.0438 0.01 0
107.0526 0.02 0
108.0011 0.01 0
109.0691 0.03 0
110.0089 0.02 0
110.2294 0.01 0
111.0757 0.06 1
111.9906 0.02 0
113.0731 0.65 6
114.0745 0.43 4
115.0565 0.03 0
116.0417 0.01 0
117.0561 0.01 0
118.1029 0.01 0
119.0184 0.02 0
121.1146 0.16 2
122.0997 0.01 0
123.0938 0.07 1
123.5809 0.01 0
125.0946 0.11 1
127.0869 0.73 7
128.0657 0.01 0
129.0394 0.05 0
130.1487 0.01 0
131.0600 0.01 0
133.8877 0.01 0
135.0868 0.03 0
137.0353 0.02 0
138.5153 0.01 0
139.0820 0.24 2
140.0779 0.02 0
141.0777 1.86 19
142.0731 0.12 1
143.0304 0.06 1
145.0181 0.01 0
145.9185 0.01 0
147.0013 0.01 0
147.9964 0.01 0
149.0917 0.06 1
150.0848 0.01 0
150.5750 0.01 0
151.0710 0.11 1
152.1530 0.01 0
153.0788 0.06 1
154.0804 0.01 0
155.1116 0.08 1
156.0997 0.01 0
157.1073 0.06 1
158.0419 0.01 0
160.5562 0.01 0
161.7566 0.01 0
162.9881 0.02 0
165.0838 0.07 1
165.8399 0.02 0
167.0757 0.41 4
167.4905 0.01 0
167.9747 0.02 0
168.4640 0.01 0
169.0587 0.31 3
169.5281 0.01 0
170.0745 0.01 0
171.0941 3.51 35
171.7503 0.01 0
172.1383 0.03 0
172.8123 0.01 0
173.1293 0.01 0
174.0630 0.01 0
175.2263 0.01 0
176.1447 0.01 0
177.0810 0.01 0
177.2971 0.01 0
179.2197 0.01 0
180.1957 0.01 0
181.1686 0.10 1
182.1618 0.51 5
183.1279 0.40 4
184.0700 0.01 0
185.1366 0.39 4
186.0310 0.01 0
186.5129 0.01 0
187.0932 0.02 0
187.2092 0.01 0
188.9959 0.01 0
190.0257 0.01 0
190.9405 0.01 0
191.2085 0.01 0
193.0807 0.10 1
194.0732 0.02 0
195.1190 0.15 1
196.0615 0.01 0
197.1028 0.34 3
197.5328 0.01 0
197.9570 0.01 0
199.0993 0.07 1
200.0929 0.01 0
201.0893 0.14 1
203.1037 0.01 0
203.5134 0.01 0
204.0774 0.01 0
204.2106 0.01 0
205.1082 0.03 0
205.7344 0.01 0
206.5753 0.01 0
207.1137 0.10 1
208.1369 0.01 0
209.0831 0.12 1
210.0774 0.01 0
211.1085 0.54 5
213.0972 0.04 0
213.6075 0.01 0
214.0817 0.01 0
215.8728 0.01 0
217.5305 0.02 0
219.1761 0.05 0
220.2260 0.01 0
220.7143 0.01 0
221.1892 2.62 26
221.7215 0.01 0
222.2353 0.01 0
223.1997 0.60 6
223.4706 0.04 0
225.1983 0.02 0
225.3613 0.01 0
226.2942 0.01 0
227.2011 0.04 0
227.5583 0.01 0
229.3013 0.01 0
231.2794 0.01 0
233.2321 0.03 0
233.9826 0.01 0
234.2706 0.01 0
235.2630 0.62 6
236.1132 0.02 0
236.2749 0.01 0
237.2466 3.54 35
237.7489 0.02 0
237.9461 0.02 0
238.3128 0.02 0
239.2519 0.09 1
239.5663 0.01 0
240.1565 0.02 0
241.1857 0.01 0
241.7445 0.01 0
242.1674 0.01 0
243.4078 0.01 0
245.2117 0.02 0
245.4796 0.01 0
247.2047 0.12 1
248.1647 0.01 0
248.6932 0.01 0
249.1737 0.95 9
249.6070 0.01 0
250.2343 0.02 0
251.1492 1.30 13
252.1864 0.01 0
253.1345 0.06 1
253.6490 0.01 0
254.1375 0.22 2
255.1895 0.01 0
255.9978 0.01 0
257.1000 0.02 0
257.3371 0.01 0
257.6283 0.01 0
257.8283 0.01 0
258.1525 0.01 0
258.4395 0.01 0
258.7915 0.01 0
259.2178 0.01 0
260.3069 0.01 0
261.2103 0.07 1
262.0416 0.01 0
262.2158 0.01 0
262.5744 0.01 0
263.1901 0.75 7
263.6181 0.01 0
264.1696 0.01 0
264.6721 0.01 0
265.1874 0.98 10
265.6992 0.01 0
265.9091 0.01 0
266.2314 0.02 0
266.3871 0.01 0
266.6122 0.01 0
267.2198 0.15 1
267.5566 0.02 0
267.8528 0.01 0
268.0839 0.04 0
268.3361 0.02 0
268.7271 0.03 0
269.1850 0.05 0
269.5409 0.02 0
269.9052 0.01 0
270.1447 0.02 0
270.5260 0.02 0
270.9705 0.04 0
271.7094 0.04 0
272.3987 0.03 0
272.8610 0.02 0
273.2399 0.03 0
273.6710 0.03 0
274.0187 0.02 0
274.4786 0.02 0
274.6575 0.03 0
274.8246 0.02 0
275.2752 0.21 2
275.9149 0.01 0
276.1454 0.02 0
276.3159 0.02 0
276.5277 0.02 0
277.2452 9.88 99
278.2321 0.57 6
278.6829 0.03 0
279.2131 1.98 20
279.6319 0.02 0
279.9807 0.02 0
280.5819 0.01 0
281.1772 0.11 1
281.4753 0.02 0
281.8405 0.01 0
282.0521 0.02 0
282.2569 0.03 0
282.5091 0.01 0
282.8189 0.01 0
283.1617 0.02 0
283.9557 0.02 0
284.1792 0.01 0
284.6567 0.01 0
285.4720 0.02 0
285.9241 0.02 0
289.9798 1.84 18
293.3170 89.09 890
294.2996 0.36 4
294.7903 0.11 1
295.2420 0.12 1
295.6583 0.01 0
295.8859 0.01 0
296.2175 0.01 0
296.5340 0.02 0
301.4054 0.01 0
302.6803 0.08 1
311.2696 99.97 999
312.3835 0.68 7
312.6895 0.30 3
313.1626 0.17 2
313.5332 0.04 0
314.2459 0.05 0
314.6107 0.02 0
314.9047 0.01 0
315.2181 0.01 0
315.9073 0.01 0
316.3875 0.01 0
//