ACCESSION: MSBNK-GL_Sciences_Inc-GLS00014
RECORD_TITLE: 2-Phenylpropionic acid; EI-B; MS; n TMS; RT: 477.40 s
DATE: 2016.01.19 (Created 2012.08.03, modified 2013.07.31)
AUTHORS: Miyagawa H, Akimoto S, Yamasaki K, GL Sciences Inc.
LICENSE: CC BY-SA
COPYRIGHT: GL Sciences Inc.
COMMENT: The chemical compound was chemically modified with N-methyl-N-trimethylsilyl-trifluoroacetamide(MSTFA) before GC-MS analysis. When it has two or more functional groups, this modification gave a mixture of the TMS derivatives having different number of TMS groups at different functional groups.
CH$NAME: 2-Phenylpropionic acid
CH$NAME: 2-Phenylpropionate
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C9H10O2
CH$EXACT_MASS: 150.06808
CH$SMILES: OC(=O)C(C)c(c1)cccc1
CH$IUPAC: InChI=1S/C9H10O2/c1-7(9(10)11)8-5-3-2-4-6-8/h2-7H,1H3,(H,10,11)
CH$LINK: CAS
492-37-5
CH$LINK: INCHIKEY
YPGCWEMNNLXISK-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID80862027
AC$INSTRUMENT: GCMS-2010 Plus, Shimadzu
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: GAS_PRESSURE 75 kPa
AC$MASS_SPECTROMETRY: ION_SOURCE_TEMPERATURE 200 C
AC$MASS_SPECTROMETRY: SCAN_RANGE_M/Z 85-500
AC$CHROMATOGRAPHY: COLUMN_NAME InertCap 5MS/NP 0.25 mmI.D. x 30 m, df=0.25 um
AC$CHROMATOGRAPHY: INJECTION_TEMPERATURE 230 C
AC$CHROMATOGRAPHY: OVEN_TEMPERATURE 80 C(2 min)-15 C/min - 330C
AC$CHROMATOGRAPHY: RETENTION_INDEX 1322
AC$CHROMATOGRAPHY: RETENTION_TIME 477.40
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C
MS$FOCUSED_ION: DERIVATIVE_TYPE n TMS
MS$DATA_PROCESSING: WHOLE GCMSsolution
PK$SPLASH: splash10-0zfr-0941000000-2f10a7e26d01d9e7085d
PK$NUM_PEAK: 380
PK$PEAK: m/z int. rel.int.
86.000000 1430.000000 37
87.000000 468.000000 12
88.000000 206.000000 5
89.000000 233.000000 6
90.000000 526.000000 14
91.000000 318.000000 8
92.000000 73.000000 2
93.000000 84.000000 2
94.000000 503.000000 13
95.000000 306.000000 8
96.000000 538.000000 14
97.000000 358.000000 9
98.000000 476.000000 12
99.100000 1602.000000 42
100.100000 10033.000000 263
101.100000 1710.000000 45
102.100000 2129.000000 56
103.100000 622.000000 16
104.100000 242.000000 6
105.100000 326.000000 9
106.100000 142.000000 4
108.100000 3.000000 1
109.100000 31.000000 1
110.100000 145.000000 4
111.100000 250.000000 7
112.200000 1058.000000 28
113.100000 935.000000 24
114.150000 2918.000000 76
115.100000 21551.000000 565
116.050000 2621.000000 69
117.000000 2841.000000 74
118.050000 1183.000000 31
119.000000 465.000000 12
120.000000 143.000000 4
121.000000 55.000000 1
122.000000 47.000000 1
123.000000 159.000000 4
124.000000 33.000000 1
125.000000 150.000000 4
126.000000 329.000000 9
127.000000 802.000000 21
128.100000 1249.000000 33
129.150000 1026.000000 27
130.100000 1334.000000 35
131.100000 1996.000000 52
132.100000 1042.000000 27
133.050000 2076.000000 54
134.000000 314.000000 8
135.000000 276.000000 7
136.000000 5.000000 1
137.000000 33.000000 1
138.000000 78.000000 2
139.000000 57.000000 1
140.000000 84.000000 2
141.000000 276.000000 7
142.150000 1290.000000 34
143.150000 10787.000000 283
144.150000 1944.000000 51
145.100000 767.000000 20
146.100000 420.000000 11
147.150000 10137.000000 266
148.150000 1753.000000 46
149.100000 1937.000000 51
150.100000 372.000000 10
151.100000 154.000000 4
152.100000 105.000000 3
153.100000 114.000000 3
154.100000 124.000000 3
155.100000 156.000000 4
156.100000 580.000000 15
157.250000 723.000000 19
158.200000 34649.000000 908
159.200000 5330.000000 140
160.100000 1791.000000 47
161.100000 196.000000 5
162.100000 130.000000 3
163.100000 695.000000 18
164.100000 185.000000 5
165.100000 175.000000 5
166.100000 108.000000 3
167.100000 63.000000 2
168.100000 60.000000 2
169.100000 150.000000 4
170.100000 545.000000 14
171.100000 3279.000000 86
172.100000 734.000000 19
173.100000 1263.000000 33
174.100000 430.000000 11
175.100000 194.000000 5
176.100000 202.000000 5
177.100000 105.000000 3
178.100000 30.000000 1
179.100000 135.000000 4
180.100000 2.000000 1
181.100000 5.000000 1
182.100000 68.000000 2
183.100000 129.000000 3
184.100000 604.000000 16
185.100000 577.000000 15
186.100000 1662.000000 44
187.100000 759.000000 20
188.100000 457.000000 12
189.100000 151.000000 4
190.100000 135.000000 4
191.100000 92.000000 2
192.100000 2.000000 1
193.100000 39.000000 1
194.100000 46.000000 1
195.100000 81.000000 2
196.100000 47.000000 1
197.100000 108.000000 3
198.100000 108.000000 3
199.100000 129.000000 3
200.100000 503.000000 13
201.100000 642.000000 17
202.100000 38135.000000 999
203.150000 6934.000000 182
204.100000 2110.000000 55
205.100000 462.000000 12
206.100000 159.000000 4
207.100000 286.000000 7
208.100000 161.000000 4
209.100000 132.000000 3
210.100000 63.000000 2
211.100000 126.000000 3
212.100000 34.000000 1
213.100000 127.000000 3
214.100000 593.000000 16
215.100000 348.000000 9
216.100000 407.000000 11
217.100000 156.000000 4
218.100000 2746.000000 72
219.000000 1314.000000 34
220.000000 239.000000 6
221.000000 394.000000 10
222.000000 105.000000 3
223.000000 142.000000 4
224.000000 14.000000 1
225.000000 6.000000 1
226.000000 87.000000 2
227.000000 166.000000 4
228.000000 58.000000 2
229.000000 420.000000 11
230.000000 26.000000 1
231.100000 212.000000 6
232.150000 5186.000000 136
233.100000 1297.000000 34
234.100000 524.000000 14
235.100000 76.000000 2
236.100000 3.000000 1
237.100000 8.000000 1
238.100000 103.000000 3
239.100000 3.000000 1
240.100000 177.000000 5
241.100000 268.000000 7
242.100000 257.000000 7
243.100000 110.000000 3
244.100000 92.000000 2
245.100000 166.000000 4
246.100000 807.000000 21
247.100000 343.000000 9
248.100000 108.000000 3
249.100000 27.000000 1
250.100000 65.000000 2
252.100000 22.000000 1
253.100000 310.000000 8
254.100000 127.000000 3
255.100000 110.000000 3
256.100000 402.000000 11
257.100000 401.000000 11
258.100000 478.000000 13
259.100000 228.000000 6
260.100000 570.000000 15
261.100000 142.000000 4
262.100000 98.000000 3
263.100000 262.000000 7
264.100000 270.000000 7
265.100000 121.000000 3
266.100000 47.000000 1
268.100000 127.000000 3
269.100000 98.000000 3
270.100000 89.000000 2
271.100000 68.000000 2
272.100000 82.000000 2
273.100000 63.000000 2
275.100000 42.000000 1
276.150000 1985.000000 52
277.200000 572.000000 15
278.200000 218.000000 6
279.200000 118.000000 3
280.200000 33.000000 1
281.200000 114.000000 3
282.200000 98.000000 3
283.200000 55.000000 1
284.200000 81.000000 2
285.200000 78.000000 2
286.200000 110.000000 3
287.200000 19.000000 1
288.200000 19.000000 1
289.200000 60.000000 2
290.200000 84.000000 2
291.200000 26.000000 1
292.200000 71.000000 2
293.200000 2.000000 1
294.200000 44.000000 1
295.200000 62.000000 2
296.200000 41.000000 1
298.200000 103.000000 3
299.200000 18.000000 1
300.200000 18.000000 1
301.200000 46.000000 1
302.200000 26.000000 1
303.200000 70.000000 2
304.200000 7540.000000 198
305.150000 1604.000000 42
306.100000 676.000000 18
307.100000 201.000000 5
308.100000 73.000000 2
309.100000 114.000000 3
310.100000 11.000000 1
311.100000 54.000000 1
312.100000 129.000000 3
313.100000 122.000000 3
314.150000 2432.000000 64
315.200000 625.000000 16
316.200000 329.000000 9
317.200000 90.000000 2
318.200000 50.000000 1
319.200000 121.000000 3
321.200000 6.000000 1
323.200000 106.000000 3
324.200000 36.000000 1
325.200000 10.000000 1
327.200000 174.000000 5
328.200000 156.000000 4
329.200000 4409.000000 115
330.200000 1431.000000 37
331.200000 594.000000 16
332.200000 226.000000 6
333.200000 92.000000 2
334.200000 68.000000 2
336.200000 30.000000 1
337.200000 49.000000 1
338.200000 26.000000 1
339.200000 27.000000 1
340.200000 70.000000 2
341.200000 113.000000 3
342.200000 146.000000 4
343.200000 54.000000 1
344.200000 78.000000 2
345.200000 33.000000 1
346.200000 81.000000 2
347.200000 97.000000 3
349.200000 60.000000 2
350.200000 38.000000 1
351.200000 95.000000 2
352.200000 89.000000 2
353.200000 38.000000 1
354.200000 22.000000 1
357.200000 29.000000 1
358.200000 100.000000 3
359.200000 24.000000 1
360.200000 58.000000 2
362.200000 65.000000 2
363.200000 19.000000 1
364.200000 3.000000 1
365.200000 98.000000 3
366.200000 16.000000 1
368.200000 46.000000 1
371.200000 39.000000 1
372.200000 87.000000 2
373.200000 50.000000 1
374.200000 30.000000 1
375.200000 58.000000 2
376.200000 55.000000 1
377.200000 63.000000 2
378.200000 34.000000 1
379.200000 16.000000 1
380.200000 13.000000 1
381.200000 81.000000 2
382.200000 52.000000 1
383.200000 10.000000 1
384.200000 65.000000 2
385.200000 41.000000 1
387.200000 57.000000 1
388.200000 14.000000 1
389.200000 92.000000 2
392.200000 29.000000 1
393.200000 100.000000 3
394.200000 55.000000 1
395.200000 42.000000 1
396.200000 3.000000 1
397.200000 54.000000 1
398.200000 63.000000 2
399.200000 60.000000 2
400.200000 26.000000 1
401.200000 89.000000 2
402.200000 158.000000 4
403.200000 57.000000 1
404.200000 6.000000 1
405.200000 41.000000 1
406.200000 113.000000 3
407.200000 5.000000 1
408.200000 102.000000 3
409.200000 18.000000 1
410.200000 47.000000 1
411.200000 94.000000 2
412.200000 54.000000 1
413.200000 36.000000 1
414.200000 73.000000 2
415.200000 73.000000 2
416.200000 97.000000 3
417.200000 18.000000 1
418.200000 78.000000 2
419.200000 33.000000 1
420.200000 76.000000 2
421.200000 94.000000 2
422.200000 98.000000 3
423.200000 137.000000 4
424.200000 41.000000 1
425.200000 29.000000 1
426.200000 84.000000 2
427.200000 121.000000 3
428.200000 49.000000 1
430.200000 11.000000 1
431.200000 24.000000 1
432.200000 98.000000 3
433.200000 74.000000 2
435.200000 86.000000 2
436.200000 60.000000 2
437.200000 113.000000 3
438.200000 145.000000 4
439.200000 114.000000 3
440.200000 3.000000 1
441.200000 34.000000 1
442.200000 8.000000 1
443.200000 55.000000 1
446.200000 90.000000 2
447.200000 52.000000 1
449.200000 36.000000 1
450.200000 13.000000 1
451.200000 39.000000 1
452.200000 34.000000 1
453.200000 97.000000 3
455.200000 111.000000 3
456.200000 18.000000 1
457.200000 14.000000 1
458.200000 60.000000 2
459.200000 76.000000 2
460.200000 98.000000 3
461.200000 3.000000 1
462.200000 65.000000 2
463.200000 54.000000 1
464.200000 31.000000 1
465.200000 38.000000 1
466.200000 110.000000 3
467.200000 78.000000 2
469.200000 78.000000 2
470.200000 76.000000 2
472.200000 97.000000 3
473.200000 90.000000 2
474.200000 129.000000 3
476.200000 68.000000 2
477.200000 11.000000 1
480.200000 70.000000 2
481.200000 58.000000 2
482.200000 151.000000 4
484.200000 49.000000 1
485.200000 42.000000 1
486.200000 39.000000 1
487.200000 46.000000 1
490.200000 63.000000 2
491.200000 44.000000 1
492.200000 116.000000 3
493.200000 36.000000 1
494.200000 11.000000 1
496.200000 65.000000 2
497.200000 124.000000 3
498.200000 30.000000 1
499.200000 2.000000 1
//
