MassBank Record: MSBNK-RIKEN-PR300351
ACCESSION: MSBNK-RIKEN-PR300351
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: splash10-0079-0950000000-82421ba1b01a8f3406a5
PK$NUM_PEAK: 360
PK$PEAK: m/z int. rel.int.
62.92382 7.0 7
79.04852 9.0 9
82.06657 10.0 10
91.04953 9.0 9
91.05506 8.0 8
92.05972 8.0 8
93.05514 25.0 25
93.06837 28.0 28
94.06701 7.0 7
95.07364 8.0 8
95.08891 8.0 8
96.08002 17.0 17
103.67519 6.0 6
105.05968 5.0 5
105.06881 13.0 13
106.06438 31.0 31
107.06699 10.0 10
107.07137 20.0 20
107.08424 5.0 5
108.06718 16.0 16
108.08098 527.0 526
109.06928 17.0 17
109.08431 33.0 33
109.08908 10.0 10
109.1009 10.0 10
110.09284 9.0 9
110.09815 7.0 7
111.08101 7.0 7
117.0391 8.0 8
117.05525 12.0 12
117.06293 32.0 32
118.06338 41.0 41
119.08597 13.0 13
120.06786 6.0 6
120.07877 55.0 55
121.08714 37.0 37
121.09649 12.0 12
122.09732 102.0 102
123.05413 5.0 5
123.09799 19.0 19
124.11262 5.0 5
126.09158 9.0 9
126.10191 6.0 6
126.8664 6.0 6
129.07162 14.0 14
130.06105 10.0 10
131.07002 15.0 15
131.07619 23.0 23
132.05974 7.0 7
132.07845 8.0 8
132.08636 11.0 11
133.06223 11.0 11
133.08621 13.0 13
134.09596 93.0 93
136.07004 6.0 6
136.07762 10.0 10
136.10271 9.0 9
136.1107 12.0 12
138.09167 535.0 534
139.09465 33.0 33
140.09697 13.0 13
140.1024 9.0 9
140.11076 11.0 11
141.12975 9.0 9
143.07217 17.0 17
144.04236 5.0 5
144.05826 34.0 34
144.0797 43.0 43
145.05879 7.0 7
145.08234 13.0 13
145.08784 33.0 33
145.09454 14.0 14
146.04918 9.0 9
146.05859 44.0 44
146.08694 25.0 25
146.09723 232.0 232
147.05646 8.0 8
147.06841 31.0 31
147.09898 19.0 19
147.1057 15.0 15
148.06599 7.0 7
148.07608 53.0 53
148.09961 7.0 7
148.1109 20.0 20
149.11745 9.0 9
150.08907 30.0 30
152.10455 32.0 32
154.05591 13.0 13
154.06392 12.0 12
155.06903 40.0 40
156.07304 8.0 8
156.07967 8.0 8
157.08722 13.0 13
157.1031 16.0 16
158.0555 23.0 23
158.06795 8.0 8
158.0753 8.0 8
158.08743 10.0 10
158.09485 7.0 7
158.21786 6.0 6
159.06337 56.0 56
159.07867 14.0 14
159.08762 15.0 15
159.78407 6.0 6
160.05205 9.0 9
160.07457 160.0 160
160.11447 24.0 24
161.08339 299.0 299
161.11272 5.0 5
161.12717 8.0 8
162.07402 17.0 17
162.08734 71.0 71
162.09705 12.0 12
163.09024 9.0 9
164.10867 34.0 34
165.11249 8.0 8
166.06288 7.0 7
166.11635 11.0 11
167.07237 28.0 28
168.07899 31.0 31
169.08891 57.0 57
170.05057 8.0 8
170.06064 30.0 30
170.08363 13.0 13
170.09209 7.0 7
171.06842 49.0 49
172.05783 7.0 7
172.0752 343.0 343
172.81961 9.0 9
173.05859 12.0 12
173.08287 308.0 308
173.92848 7.0 7
174.05501 9.0 9
174.06262 21.0 21
174.09076 1000.0 999
175.04114 8.0 8
175.08139 11.0 11
175.09599 116.0 116
176.06738 7.0 7
179.08389 6.0 6
181.08659 7.0 7
182.05359 7.0 7
182.05917 22.0 22
182.09721 6.0 6
183.06711 114.0 114
184.07269 65.0 65
184.0845 6.0 6
184.10887 12.0 12
185.03238 6.0 6
185.08138 64.0 64
186.091 548.0 547
187.06778 7.0 7
187.0988 831.0 830
188.0686 6.0 6
188.07747 13.0 13
188.10675 696.0 695
189.10928 89.0 89
190.08476 13.0 13
190.1077 7.0 7
194.08475 5.0 5
194.09735 11.0 11
195.06947 8.0 8
196.07208 19.0 19
196.08588 17.0 17
196.48854 7.0 7
197.08109 43.0 43
197.09337 18.0 18
198.06044 8.0 8
198.09082 308.0 308
198.10655 21.0 21
199.08334 17.0 17
199.09351 93.0 93
199.10861 14.0 14
200.08188 11.0 11
200.10793 309.0 309
201.08238 5.0 5
201.09726 36.0 36
201.1109 38.0 38
204.09009 8.0 8
205.07993 14.0 14
206.08652 9.0 9
206.09781 15.0 15
207.10471 16.0 16
208.06517 8.0 8
208.07304 9.0 9
208.08025 5.0 5
209.08235 14.0 14
209.12131 16.0 16
210.09198 97.0 97
211.09926 62.0 62
211.1402 7.0 7
212.08693 7.0 7
212.10507 52.0 52
212.11195 19.0 19
213.09679 15.0 15
213.10831 9.0 9
214.09715 5.0 5
214.11882 10.0 10
216.11278 5.0 5
218.09383 10.0 10
220.08144 6.0 6
220.11206 13.0 13
221.11543 27.0 27
221.1254 18.0 18
222.08351 22.0 22
222.09268 71.0 71
222.12404 10.0 10
223.08109 6.0 6
223.09875 74.0 74
224.08655 19.0 19
224.10712 127.0 127
224.12486 6.0 6
225.10315 23.0 23
225.11264 50.0 50
225.12517 11.0 11
226.10379 15.0 15
226.12358 25.0 25
226.13335 10.0 10
227.08826 5.0 5
227.11835 8.0 8
227.1317 8.0 8
228.13251 12.0 12
230.0732 6.0 6
231.09378 7.0 7
232.08273 8.0 8
232.10986 7.0 7
233.11584 9.0 9
234.08031 13.0 13
234.09235 28.0 28
235.08528 9.0 9
235.10683 38.0 38
236.08823 13.0 13
236.10316 99.0 99
236.11243 36.0 36
236.13826 7.0 7
237.07829 5.0 5
237.10028 49.0 49
237.11452 158.0 158
238.07808 9.0 9
238.09991 20.0 20
238.119 84.0 84
239.11865 11.0 11
239.13165 30.0 30
240.13266 20.0 20
242.12547 6.0 6
244.11334 13.0 13
245.11023 7.0 7
246.09676 28.0 28
246.13118 9.0 9
247.09946 29.0 29
247.11288 10.0 10
247.13396 15.0 15
247.14445 7.0 7
248.10657 58.0 58
248.13037 13.0 13
248.14772 5.0 5
249.0957 22.0 22
249.11055 42.0 42
249.12561 11.0 11
250.10643 45.0 45
250.12294 59.0 59
250.13263 17.0 17
251.09917 6.0 6
251.12155 62.0 62
251.13663 16.0 16
252.13737 372.0 372
253.10338 11.0 11
253.1165 15.0 15
253.13658 43.0 43
253.14769 42.0 42
254.10899 17.0 17
254.12032 13.0 13
254.13397 19.0 19
254.15001 21.0 21
255.10994 7.0 7
255.15419 9.0 9
256.13116 52.0 52
259.13382 11.0 11
260.10434 45.0 45
260.11465 25.0 25
261.0986 7.0 7
261.11011 26.0 26
261.11914 53.0 53
261.14255 9.0 9
262.11548 26.0 26
262.12427 52.0 52
263.11813 59.0 59
263.12689 44.0 44
263.15613 10.0 10
264.11923 51.0 51
264.13882 75.0 75
264.7915 5.0 5
265.11069 9.0 9
265.13773 133.0 133
266.1011 6.0 6
266.14407 49.0 49
267.13443 12.0 12
267.1539 25.0 25
267.16788 7.0 7
268.13058 7.0 7
268.16885 5.0 5
270.14987 7.0 7
274.1048 13.0 13
274.12335 24.0 24
275.13171 82.0 82
275.15836 8.0 8
276.13452 49.0 49
276.16187 8.0 8
277.13574 244.0 244
277.68512 6.0 6
278.12082 18.0 18
278.14035 75.0 75
278.16125 41.0 41
279.12448 22.0 22
279.15082 83.0 83
280.14001 15.0 15
280.15701 32.0 32
280.16998 11.0 11
281.11563 8.0 8
281.13464 19.0 19
281.14728 9.0 9
281.17081 9.0 9
282.15359 19.0 19
290.13486 7.0 7
290.15182 97.0 97
291.12857 10.0 10
291.14792 111.0 111
291.17224 6.0 6
291.99042 6.0 6
292.13977 17.0 17
292.15564 103.0 103
293.1286 9.0 9
293.14426 22.0 22
293.16565 81.0 81
293.17578 27.0 27
294.1416 15.0 15
294.16595 22.0 22
294.17633 33.0 33
295.15204 25.0 25
295.17459 19.0 19
295.18979 26.0 26
296.15002 8.0 8
296.16873 13.0 13
296.18649 15.0 15
297.16092 13.0 13
305.1459 14.0 14
305.18161 5.0 5
306.1947 6.0 6
307.14072 8.0 8
307.16217 19.0 19
307.18112 169.0 169
308.1629 23.0 23
308.18076 52.0 52
308.20135 7.0 7
309.16507 18.0 18
310.15384 6.0 6
311.17169 6.0 6
325.15927 7.0 7
325.18353 63.0 63
325.19864 66.0 66
//
