MassBank Record: MSBNK-RIKEN-PR300356
ACCESSION: MSBNK-RIKEN-PR300356
RECORD_TITLE: Gardnerine; 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$NAME: Gardnerine
CH$COMPOUND_CLASS: Macroline alkaloids
CH$FORMULA: C20H24N2O2
CH$EXACT_MASS: 324.424
CH$SMILES: COC1=CC2=C(C=C1)C1=C(N2)[C@@H]2CC3C(CO)C(C1)N2C\C3=C\C
CH$IUPAC: InChI=1S/C20H24N2O2/c1-3-11-9-22-18-8-15-13-5-4-12(24-2)6-17(13)21-20(15)19(22)7-14(11)16(18)10-23/h3-6,14,16,18-19,21,23H,7-10H2,1-2H3/b11-3-/t14?,16?,18?,19-/m0/s1
CH$LINK: INCHIKEY
RBALEJFQJCAPLN-RFEOFLAMSA-N
AC$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$CHROMATOGRAPHY: RETENTION_TIME 3.679583
AC$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$FOCUSED_ION: PRECURSOR_M/Z 325.1910545
PK$SPLASH: splash10-05fu-0930000000-545f92cee40c23ce7aaa
PK$NUM_PEAK: 478
PK$PEAK: m/z int. rel.int.
55.0461 9.0 9
55.40741 6.0 6
57.60268 6.0 6
60.39009 6.0 6
66.04874 8.0 8
67.04031 9.0 9
68.04636 7.0 7
68.26605 7.0 7
69.79206 11.0 11
77.03873 33.0 33
78.03317 9.0 9
79.05511 11.0 11
80.04243 6.0 6
80.0508 7.0 7
81.05617 15.0 15
81.07055 14.0 14
82.06791 11.0 11
84.07591 12.0 12
86.05532 5.0 5
91.03748 7.0 7
91.05413 97.0 97
91.92851 7.0 7
92.04795 26.0 26
92.05605 11.0 11
93.04233 5.0 5
93.05736 231.0 231
93.06779 5.0 5
94.06477 18.0 18
95.07187 8.0 8
96.08211 7.0 7
98.88271 5.0 5
101.04126 12.0 12
102.03286 6.0 6
103.05419 12.0 12
104.03267 8.0 8
105.05805 9.0 9
105.06887 8.0 8
106.06099 49.0 49
106.06686 76.0 76
107.06415 15.0 15
107.07497 54.0 54
107.4225 6.0 6
108.06307 11.0 11
108.08054 405.0 405
108.22547 7.0 7
108.39149 6.0 6
109.08016 25.0 25
109.08717 14.0 14
109.39153 6.0 6
110.08565 6.0 6
110.0982 19.0 19
110.42813 11.0 11
111.31468 7.0 7
114.04453 9.0 9
115.05238 46.0 46
116.04898 12.0 12
116.05947 68.0 68
116.07083 6.0 6
117.03845 6.0 6
117.05629 159.0 159
117.0711 78.0 78
118.05668 15.0 15
118.06444 42.0 42
118.07253 21.0 21
119.07206 8.0 8
119.08731 27.0 27
120.07642 29.0 29
120.08231 49.0 49
121.06499 51.0 51
121.0863 57.0 57
122.09454 9.0 9
123.06406 112.0 112
125.41727 10.0 10
126.90781 7.0 7
127.04841 6.0 6
127.05365 7.0 7
127.06084 6.0 6
128.03732 7.0 7
128.04999 37.0 37
128.06114 56.0 56
129.04535 10.0 10
129.05624 18.0 18
129.06783 14.0 14
129.07687 5.0 5
130.05164 24.0 24
130.0648 189.0 189
130.07466 28.0 28
130.09729 6.0 6
130.4987 6.0 6
131.05322 11.0 11
131.07175 237.0 237
132.03212 6.0 6
132.03949 21.0 21
132.0778 46.0 46
132.08405 22.0 22
132.26001 8.0 8
133.04515 16.0 16
134.09622 14.0 14
134.25494 6.0 6
134.67032 10.0 10
135.46826 7.0 7
136.0714 5.0 5
136.08463 21.0 21
136.11075 9.0 9
136.62639 8.0 8
137.07953 7.0 7
138.06006 10.0 10
138.07741 7.0 7
138.09023 115.0 115
138.09657 62.0 62
139.05193 8.0 8
139.08055 13.0 13
139.09369 33.0 33
140.04985 7.0 7
141.05969 16.0 16
141.06763 7.0 7
142.0645 84.0 84
142.08214 6.0 6
143.07161 415.0 415
143.66014 7.0 7
143.82037 6.0 6
144.04945 41.0 41
144.05725 94.0 94
144.07993 387.0 387
144.53531 6.0 6
144.61111 6.0 6
145.04892 47.0 47
145.06215 48.0 48
145.08751 200.0 200
146.05865 274.0 274
146.09491 55.0 55
147.06274 36.0 36
147.08131 13.0 13
147.0932 8.0 8
148.03625 7.0 7
148.06981 14.0 14
148.10847 8.0 8
148.90382 12.0 12
151.97511 6.0 6
152.05913 21.0 21
152.06863 7.0 7
153.07178 6.0 6
153.09538 5.0 5
154.02353 12.0 12
154.03116 7.0 7
154.04126 7.0 7
154.06577 275.0 275
154.15807 7.0 7
154.38422 5.0 5
155.05341 8.0 8
155.07129 279.0 279
156.04903 26.0 26
156.07762 164.0 164
156.08881 52.0 52
157.05577 10.0 10
157.07471 11.0 11
157.08859 119.0 119
158.03645 8.0 8
158.0587 407.0 407
158.06938 69.0 69
158.08492 12.0 12
158.09274 5.0 5
158.36243 6.0 6
159.04456 18.0 18
159.06416 166.0 166
159.0809 51.0 51
160.04247 8.0 8
160.07083 87.0 87
160.08002 43.0 43
161.08063 124.0 124
162.08615 22.0 22
164.54053 7.0 7
165.0482 8.0 8
165.07135 40.0 40
166.03494 6.0 6
166.07057 41.0 41
166.0795 13.0 13
167.05411 6.0 6
167.07121 187.0 187
167.31195 10.0 10
168.06616 15.0 15
168.08116 142.0 142
169.05405 28.0 28
169.08713 53.0 53
170.0322 8.0 8
170.05783 169.0 169
170.08556 10.0 10
170.09669 10.0 10
171.04543 8.0 8
171.05804 16.0 16
171.06834 59.0 59
171.08727 10.0 10
172.01744 10.0 10
172.0472 6.0 6
172.07536 1000.0 999
173.08159 339.0 339
173.28119 5.0 5
173.53731 6.0 6
174.0641 7.0 7
174.08948 197.0 197
174.57922 5.0 5
175.01198 6.0 6
175.08568 23.0 23
175.09593 16.0 16
175.65982 5.0 5
175.69041 6.0 6
176.09123 7.0 7
176.10748 10.0 10
177.05339 7.0 7
178.0638 24.0 24
178.08232 15.0 15
179.05249 7.0 7
179.06818 6.0 6
179.07651 22.0 22
179.0874 25.0 25
179.93481 7.0 7
180.08179 164.0 164
181.00139 7.0 7
181.07358 24.0 24
181.08543 34.0 34
181.09314 39.0 39
182.04384 8.0 8
182.0547 19.0 19
182.06354 59.0 59
182.09096 49.0 49
182.8261 5.0 5
183.06386 153.0 153
183.07924 27.0 27
183.0899 8.0 8
184.04044 7.0 7
184.0751 146.0 146
185.06641 17.0 17
185.08139 127.0 127
185.38951 6.0 6
186.07465 21.0 21
186.09001 71.0 71
186.10085 19.0 19
187.08485 37.0 37
187.09418 55.0 55
187.10284 104.0 104
188.10133 21.0 21
188.12279 6.0 6
189.10988 8.0 8
190.07356 12.0 12
191.03101 6.0 6
191.06242 6.0 6
191.06889 16.0 16
191.08711 29.0 29
192.05209 7.0 7
192.06602 12.0 12
192.08168 112.0 112
193.06944 17.0 17
193.08676 82.0 82
194.06442 18.0 18
194.07916 22.0 22
194.09727 201.0 201
195.05402 13.0 13
195.06308 31.0 31
195.07803 15.0 15
195.09752 24.0 24
195.1143 18.0 18
196.05049 9.0 9
196.06416 7.0 7
196.07504 21.0 21
196.08337 36.0 36
196.0988 6.0 6
197.07108 7.0 7
197.07942 22.0 22
197.51103 5.0 5
198.05336 6.0 6
198.07217 6.0 6
198.08696 57.0 57
199.06818 6.0 6
199.07837 10.0 10
199.08655 17.0 17
200.07785 8.0 8
200.10239 21.0 21
200.11084 32.0 32
201.09512 7.0 7
202.1136 19.0 19
203.07022 6.0 6
203.0885 7.0 7
203.81805 10.0 10
204.08167 78.0 78
204.09442 17.0 17
205.06139 5.0 5
205.07294 15.0 15
205.0867 34.0 34
205.09586 44.0 44
206.07094 6.0 6
206.08942 98.0 98
206.10063 29.0 29
207.04431 13.0 13
207.06746 71.0 71
207.09048 33.0 33
207.10323 55.0 55
207.12158 8.0 8
207.79849 10.0 10
208.07343 101.0 101
208.08521 57.0 57
208.10652 30.0 30
208.12111 8.0 8
209.07632 36.0 36
209.09268 7.0 7
209.1122 21.0 21
209.12257 6.0 6
209.26285 6.0 6
210.04054 7.0 7
210.08972 187.0 187
210.11469 9.0 9
211.08911 37.0 37
211.09938 18.0 18
211.10956 5.0 5
211.27202 8.0 8
212.10152 10.0 10
216.04926 8.0 8
216.08232 29.0 29
216.09203 6.0 6
217.06152 5.0 5
217.08824 73.0 73
218.05295 7.0 7
218.0784 13.0 13
218.09021 43.0 43
218.10323 33.0 33
218.13805 6.0 6
219.04216 6.0 6
219.09233 44.0 44
219.10152 89.0 89
219.11656 7.0 7
220.05313 6.0 6
220.06557 25.0 25
220.09943 62.0 62
220.11351 25.0 25
221.05612 13.0 13
221.07155 63.0 63
221.08618 100.0 100
221.10561 35.0 35
221.11865 15.0 15
222.06435 7.0 7
222.07782 41.0 41
222.08948 224.0 224
222.11354 22.0 22
222.13757 5.0 5
222.74174 5.0 5
223.08286 9.0 9
223.09695 52.0 52
224.05606 9.0 9
224.06721 9.0 9
224.08118 6.0 6
224.09198 23.0 23
224.1199 9.0 9
224.13229 16.0 16
225.09669 12.0 12
225.11192 11.0 11
225.16699 7.0 7
226.09618 7.0 7
226.11504 18.0 18
228.08722 6.0 6
229.35597 5.0 5
230.05806 8.0 8
230.07869 7.0 7
230.08955 32.0 32
230.09897 19.0 19
231.09496 17.0 17
231.10432 8.0 8
232.06647 15.0 15
232.08559 21.0 21
232.09825 30.0 30
232.11156 52.0 52
233.07477 10.0 10
233.09351 22.0 22
233.10533 28.0 28
233.11537 35.0 35
234.07185 31.0 31
234.08524 40.0 40
234.09793 26.0 26
234.11238 41.0 41
234.11975 22.0 22
234.13225 8.0 8
234.49078 6.0 6
235.07953 11.0 11
235.09117 18.0 18
235.10463 8.0 8
235.11826 13.0 13
235.12798 14.0 14
236.08006 12.0 12
236.0889 43.0 43
236.10864 80.0 80
236.14183 6.0 6
237.10402 47.0 47
237.11732 11.0 11
238.08812 8.0 8
238.10571 12.0 12
238.12154 22.0 22
239.10765 7.0 7
240.12851 6.0 6
243.10143 20.0 20
244.07532 6.0 6
244.10643 21.0 21
244.1192 8.0 8
245.08353 8.0 8
245.10815 30.0 30
245.12228 19.0 19
246.08792 16.0 16
246.10217 6.0 6
246.11862 8.0 8
247.07359 10.0 10
247.08957 31.0 31
247.10318 46.0 46
247.12764 21.0 21
248.0854 7.0 7
248.09973 12.0 12
248.11205 47.0 47
248.13023 21.0 21
249.07816 8.0 8
249.09981 80.0 80
249.13899 27.0 27
250.10622 36.0 36
250.12425 40.0 40
250.13667 15.0 15
251.10744 7.0 7
251.12263 41.0 41
252.13823 15.0 15
253.12997 7.0 7
253.14125 6.0 6
255.11179 6.0 6
257.08804 7.0 7
257.42429 5.0 5
258.08444 6.0 6
258.38214 6.0 6
259.10779 6.0 6
260.03116 5.0 5
260.09393 9.0 9
260.11282 55.0 55
260.9931 12.0 12
261.10229 31.0 31
261.12152 22.0 22
261.13782 7.0 7
261.15161 15.0 15
262.09109 13.0 13
262.104 30.0 30
262.11438 46.0 46
262.1308 30.0 30
263.10373 35.0 35
263.11826 49.0 49
263.1268 19.0 19
264.11304 22.0 22
264.12268 20.0 20
264.13684 20.0 20
265.11011 7.0 7
265.12817 29.0 29
265.13995 22.0 22
266.13702 6.0 6
267.19641 7.0 7
269.38788 11.0 11
269.90939 7.0 7
273.09036 7.0 7
274.1282 12.0 12
274.9516 9.0 9
275.12396 8.0 8
275.13879 22.0 22
276.10138 7.0 7
276.12207 25.0 25
276.14532 26.0 26
277.11963 8.0 8
277.1286 27.0 27
277.14194 5.0 5
279.14755 9.0 9
279.16272 7.0 7
282.13773 8.0 8
289.12939 13.0 13
291.16733 10.0 10
292.13358 6.0 6
292.37259 6.0 6
293.1214 12.0 12
297.85901 11.0 11
300.81439 7.0 7
317.07495 14.0 14
//
