MassBank Record: MSBNK-RIKEN-PR304265
ACCESSION: MSBNK-RIKEN-PR304265
RECORD_TITLE: trans-pterostilbene; LC-ESI-QTOF; MS2
DATE: 2019.03.28
AUTHORS: Tetsuya Mori, Center for Sustainable Resource Science, RIKEN
LICENSE: CC BY-NC-SA
PUBLICATION: Tsugawa H., Nakabayashi R., Mori T., Yamada Y., Takahashi M., Rai A., Sugiyama R., Yamamoto H., Nakaya T., Yamazaki M., Kooke R., Bac-Molenaar JA., Oztolan-Erol N., Keurentjes JJB., Arita M., Saito K. (2019) "A cheminformatics approach to characterize metabolomes in stable-isotope-labeled organisms" Nature Methods 16(4):295-298. [doi:10.1038/s41592-019-0358-2]
COMMENT: registered in RIKEN PlaSMA
CH$NAME: trans-pterostilbene
CH$COMPOUND_CLASS: Stilbenes
CH$FORMULA: C16H16O3
CH$EXACT_MASS: 256.301
CH$SMILES: COC1=CC(\C=C\C2=CC=C(O)C=C2)=CC(OC)=C1
CH$IUPAC: InChI=1S/C16H16O3/c1-18-15-9-13(10-16(11-15)19-2)4-3-12-5-7-14(17)8-6-12/h3-11,17H,1-2H3/b4-3+
CH$LINK: INCHIKEY
VLEUZFDZJKSGMX-ONEGZZNKSA-N
AC$INSTRUMENT: LC, Waters Acquity UPLC System; MS, Waters Xevo G2 Q-Tof
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 6V
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 800/h
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 450 C
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE +3.00 kV
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity bridged ethyl hybrid C18 (1.7 um, 2.1 mm * 100 mm, Waters)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT A/B = (99.5%/0.5% at 0 min, 99.5%/0.5% at 0.1 min, 20%/80% at 10 min, 0.5%/99.5% at 10.1 min, 0.5%/99.5% at 12.0 min, 99.5%/0.5% at 12.1 min, 99.5%/0.5% at 15.0 min)
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 ml/min at 0 min, 0.3 ml/min at 10 min, 0.4 ml/min at 10.1 min, 0.4 ml/min at 14.4 min, 0.3 ml/min at 14.5 min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.020467
AC$CHROMATOGRAPHY: SOLVENT A water including 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile including 0.1% formic acid
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 257.1172208
PK$SPLASH: splash10-01q9-0930000000-28d0b6f270fc67e40fcf
PK$NUM_PEAK: 321
PK$PEAK: m/z int. rel.int.
55.01796 21.0 21
56.03799 6.0 6
63.20478 6.0 6
64.51773 7.0 7
66.04079 8.0 8
68.99109 8.0 8
77.03296 21.0 21
77.03867 46.0 46
79.02107 11.0 11
79.04076 7.0 7
79.05409 46.0 46
79.0593 20.0 20
85.02795 10.0 10
91.05103 213.0 213
91.05663 134.0 134
91.6584 6.0 6
92.05968 32.0 32
92.91655 7.0 7
93.02849 7.0 7
94.03027 8.0 8
95.04903 7.0 7
95.08081 7.0 7
99.04005 7.0 7
101.1035 6.0 6
102.04372 7.0 7
103.05458 213.0 213
104.05874 14.0 14
105.0284 14.0 14
105.03368 7.0 7
105.06726 198.0 198
105.07222 275.0 275
105.13444 7.0 7
106.06355 13.0 13
106.06964 21.0 21
106.07494 35.0 35
106.95941 7.0 7
107.03548 6.0 6
107.04865 216.0 216
108.04649 10.0 10
108.05691 31.0 31
108.36009 7.0 7
109.03271 6.0 6
109.06446 72.0 72
109.07314 8.0 8
109.61234 6.0 6
110.03889 8.0 8
111.03933 7.0 7
111.05003 11.0 11
113.04532 6.0 6
115.05121 15.0 15
116.0499 6.0 6
117.06164 14.0 14
117.06834 14.0 14
118.04029 48.0 48
119.04848 165.0 165
120.05826 94.0 94
121.02843 131.0 131
121.03976 9.0 9
121.05025 20.0 20
121.06409 316.0 316
121.59663 12.0 12
122.03222 16.0 16
122.03955 9.0 9
122.0685 18.0 18
123.03687 8.0 8
123.0471 7.0 7
123.06575 8.0 8
123.0899 9.0 9
124.04844 16.0 16
124.05772 14.0 14
124.08024 8.0 8
124.18987 13.0 13
125.05039 19.0 19
125.05518 8.0 8
126.07361 10.0 10
127.04754 15.0 15
127.05496 21.0 21
128.06413 39.0 39
129.06902 7.0 7
129.32481 6.0 6
130.04475 6.0 6
131.04889 34.0 34
131.08414 11.0 11
132.04994 8.0 8
133.0152 8.0 8
133.03137 58.0 58
133.05406 22.0 22
133.06552 167.0 167
134.0304 8.0 8
134.04019 18.0 18
135.04358 44.0 44
135.06511 7.0 7
135.0778 129.0 129
136.07558 14.0 14
137.05933 168.0 168
137.07162 12.0 12
138.05174 10.0 10
138.06097 38.0 38
138.06924 87.0 87
138.39586 13.0 13
139.07309 9.0 9
141.06805 91.0 91
141.07994 41.0 41
142.07379 11.0 11
142.08769 9.0 9
143.0863 49.0 49
143.52495 8.0 8
144.08374 6.0 6
144.0925 11.0 11
145.03326 6.0 6
145.0562 10.0 10
145.06702 43.0 43
146.59509 7.0 7
147.03568 8.0 8
147.04448 8.0 8
147.82648 8.0 8
148.05244 53.0 53
149.02496 12.0 12
149.03575 6.0 6
149.04889 21.0 21
149.06262 191.0 191
150.05661 30.0 30
150.0665 29.0 29
151.03828 6.0 6
151.05339 34.0 34
151.06969 20.0 20
151.07817 25.0 25
151.78595 6.0 6
152.05038 14.0 14
152.06071 93.0 93
152.0697 21.0 21
152.95305 7.0 7
153.06111 31.0 31
153.06822 159.0 159
153.07881 23.0 23
154.06607 17.0 17
154.07864 104.0 104
154.09137 6.0 6
155.04192 9.0 9
155.04927 7.0 7
155.08102 58.0 58
155.09096 16.0 16
155.09882 7.0 7
155.10791 7.0 7
156.05812 11.0 11
156.08057 17.0 17
157.0607 47.0 47
157.06885 33.0 33
157.14703 7.0 7
158.06911 14.0 14
159.07619 14.0 14
160.08246 6.0 6
161.06424 17.0 17
162.06142 7.0 7
162.54164 7.0 7
163.02589 7.0 7
163.05283 7.0 7
163.06094 8.0 8
163.06905 7.0 7
163.07509 9.0 9
164.04199 6.0 6
164.05548 18.0 18
164.06451 59.0 59
164.97644 7.0 7
165.07024 698.0 697
166.05754 12.0 12
166.06828 62.0 62
166.07755 195.0 195
167.04396 10.0 10
167.08609 135.0 135
167.93056 6.0 6
168.05768 6.0 6
168.06425 9.0 9
168.0858 25.0 25
168.74718 9.0 9
169.04848 9.0 9
169.06503 64.0 64
169.08047 8.0 8
169.09079 19.0 19
169.1039 22.0 22
169.72878 11.0 11
170.0625 9.0 9
170.07434 9.0 9
171.04317 7.0 7
171.05376 9.0 9
171.07329 105.0 105
171.08392 71.0 71
172.07664 7.0 7
172.08969 7.0 7
173.05058 7.0 7
174.07127 6.0 6
176.06865 34.0 34
177.05643 17.0 17
177.07219 77.0 77
178.06902 62.0 62
178.07724 112.0 112
179.08528 106.0 106
179.10594 7.0 7
180.0612 7.0 7
180.08823 15.0 15
180.92679 8.0 8
181.03157 14.0 14
181.04388 20.0 20
181.06529 1000.0 999
181.38721 7.0 7
181.41235 6.0 6
182.04256 7.0 7
182.07115 435.0 435
182.09105 11.0 11
182.51907 8.0 8
183.06583 33.0 33
183.07799 116.0 116
183.08791 82.0 82
183.52127 9.0 9
184.07129 7.0 7
184.08136 30.0 30
184.09045 8.0 8
185.05595 20.0 20
185.06299 20.0 20
185.08632 9.0 9
185.10773 7.0 7
186.05675 9.0 9
186.16437 7.0 7
186.82077 9.0 9
187.05737 9.0 9
187.07204 28.0 28
187.08121 17.0 17
188.08929 7.0 7
189.0695 9.0 9
189.08066 14.0 14
189.09601 8.0 8
192.0594 8.0 8
192.06731 6.0 6
193.06781 100.0 100
194.04286 9.0 9
194.07092 244.0 244
194.08084 42.0 42
195.04289 7.0 7
195.05124 6.0 6
195.0764 106.0 106
195.08585 32.0 32
196.07866 6.0 6
196.0923 24.0 24
197.04004 9.0 9
197.06119 116.0 116
197.08893 31.0 31
197.10269 52.0 52
198.04718 7.0 7
198.06862 17.0 17
198.07863 9.0 9
198.09633 20.0 20
199.05391 23.0 23
199.07567 381.0 381
200.0677 7.0 7
200.07947 51.0 51
201.07947 13.0 13
201.08794 49.0 49
201.09917 14.0 14
205.06512 8.0 8
206.06755 14.0 14
207.07379 12.0 12
207.08414 33.0 33
208.08775 24.0 24
208.10884 12.0 12
209.05783 127.0 127
209.07564 7.0 7
209.09036 14.0 14
209.09978 16.0 16
209.34172 6.0 6
209.505 10.0 10
210.04535 11.0 11
210.06863 400.0 400
210.09377 7.0 7
211.0742 616.0 615
212.08253 67.0 67
213.05766 9.0 9
213.07098 14.0 14
213.08536 118.0 118
213.09969 52.0 52
214.09235 25.0 25
214.10214 22.0 22
215.09796 6.0 6
215.10677 7.0 7
216.08997 11.0 11
221.9362 7.0 7
223.07544 6.0 6
224.08699 60.0 60
225.06157 16.0 16
225.07727 25.0 25
225.09163 210.0 210
226.06078 10.0 10
226.07846 23.0 23
226.09875 157.0 157
226.11591 21.0 21
226.75874 8.0 8
227.05649 45.0 45
227.07187 218.0 218
227.08949 11.0 11
227.10245 38.0 38
228.06947 34.0 34
228.086 17.0 17
228.09441 8.0 8
229.07784 7.0 7
229.10295 8.0 8
233.38481 8.0 8
239.11501 7.0 7
240.0836 20.0 20
241.08502 209.0 209
242.06747 6.0 6
242.09468 259.0 259
242.34579 9.0 9
243.09009 24.0 24
243.10133 24.0 24
243.11325 7.0 7
244.10239 6.0 6
245.08731 7.0 7
250.59676 10.0 10
254.09676 8.0 8
255.08037 6.0 6
256.11398 14.0 14
257.12292 7.0 7
//
