MassBank Record: MSBNK-RIKEN-PR300331
ACCESSION: MSBNK-RIKEN-PR300331
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: splash10-0079-0950000000-8a79c044ce2ac99c56a2
PK$NUM_PEAK: 337
PK$PEAK: m/z int. rel.int.
70.02528 6.0 6
77.03965 5.0 5
80.05338 7.0 7
84.081 12.0 12
91.05137 12.0 12
93.05788 54.0 54
93.07125 39.0 39
93.14474 6.0 6
94.05989 7.0 7
94.06488 16.0 16
95.07215 6.0 6
98.09571 6.0 6
100.88599 7.0 7
105.06582 10.0 10
106.06729 30.0 30
107.07057 22.0 22
108.08015 565.0 564
109.08314 33.0 33
110.09643 30.0 30
110.10426 6.0 6
111.07529 12.0 12
111.08135 16.0 16
115.04866 6.0 6
117.05901 13.0 13
117.06827 10.0 10
118.04962 7.0 7
118.06299 33.0 33
119.07164 23.0 23
119.08568 12.0 12
120.05355 6.0 6
120.07903 87.0 87
121.07491 7.0 7
121.08912 49.0 49
122.09487 89.0 89
123.06598 12.0 12
126.09046 9.0 9
128.06187 9.0 9
129.06396 6.0 6
129.07391 29.0 29
130.06468 10.0 10
131.06566 22.0 22
131.0724 29.0 29
131.0824 7.0 7
131.5495 5.0 5
132.04362 7.0 7
132.07237 20.0 20
132.08051 12.0 12
132.08968 6.0 6
133.05574 15.0 15
133.07018 11.0 11
134.09534 105.0 105
136.05888 5.0 5
136.07458 36.0 36
136.08156 9.0 9
136.71815 9.0 9
138.04732 5.0 5
138.06985 13.0 13
138.09044 514.0 513
139.0918 71.0 71
139.10402 6.0 6
140.0977 7.0 7
140.10658 12.0 12
143.08524 20.0 20
144.05676 21.0 21
144.06993 9.0 9
144.08411 31.0 31
145.06194 19.0 19
145.08775 34.0 34
146.05847 46.0 46
146.07614 6.0 6
146.09528 268.0 268
147.05237 10.0 10
147.06627 58.0 58
147.08711 21.0 21
147.0983 13.0 13
147.10481 8.0 8
147.40352 7.0 7
148.04765 6.0 6
148.07445 73.0 73
148.10223 14.0 14
148.11398 28.0 28
150.09091 12.0 12
152.1015 7.0 7
154.06134 18.0 18
154.06999 6.0 6
154.52707 5.0 5
155.05743 9.0 9
155.06737 30.0 30
155.07672 14.0 14
155.7406 5.0 5
156.07249 8.0 8
156.08043 6.0 6
157.08873 46.0 46
158.05138 9.0 9
158.06126 15.0 15
158.08911 11.0 11
159.05344 8.0 8
159.06412 56.0 56
159.07561 10.0 10
159.09149 16.0 16
160.07603 136.0 136
160.11082 37.0 37
161.08354 292.0 292
161.11438 6.0 6
162.07228 9.0 9
162.08842 57.0 57
163.09668 6.0 6
164.09874 6.0 6
164.10887 34.0 34
165.06589 5.0 5
165.10658 5.0 5
166.06979 13.0 13
167.07027 29.0 29
168.07542 20.0 20
169.08502 62.0 62
169.09978 6.0 6
170.05424 20.0 20
170.09227 14.0 14
171.05945 19.0 19
171.07025 20.0 20
171.08394 7.0 7
171.10689 7.0 7
172.07382 298.0 298
172.10326 9.0 9
173.07959 213.0 213
173.08749 132.0 132
173.95386 5.0 5
174.09106 1000.0 999
175.09329 145.0 145
175.11922 6.0 6
176.09804 7.0 7
176.10838 27.0 27
180.07472 10.0 10
181.08441 13.0 13
181.09653 7.0 7
183.06804 102.0 102
184.07312 59.0 59
184.11398 10.0 10
185.08441 88.0 88
186.05994 22.0 22
186.07343 9.0 9
186.09068 504.0 503
187.07501 8.0 8
187.09856 776.0 775
187.11777 6.0 6
188.0609 7.0 7
188.08578 15.0 15
188.10536 604.0 603
189.10625 68.0 68
189.11546 36.0 36
189.14 6.0 6
190.11482 8.0 8
192.0887 6.0 6
193.08636 6.0 6
194.08908 12.0 12
194.11075 5.0 5
195.06802 5.0 5
196.07364 14.0 14
196.08797 6.0 6
196.88226 9.0 9
197.08165 59.0 59
198.09003 302.0 302
199.09279 103.0 103
199.11096 7.0 7
200.08455 7.0 7
200.10641 281.0 281
201.10263 36.0 36
201.11258 40.0 40
203.09261 5.0 5
205.0831 15.0 15
206.0983 12.0 12
208.07208 29.0 29
208.09619 11.0 11
209.07954 26.0 26
210.07344 9.0 9
210.08856 47.0 47
210.09813 29.0 29
211.09247 40.0 40
211.11475 11.0 11
212.05701 9.0 9
212.09738 25.0 25
212.10767 27.0 27
213.06827 7.0 7
213.08902 10.0 10
213.10637 39.0 39
214.10609 13.0 13
214.12567 13.0 13
218.10213 13.0 13
219.09901 5.0 5
220.04269 6.0 6
221.07526 9.0 9
221.08316 15.0 15
221.12004 5.0 5
221.13034 11.0 11
222.08784 72.0 72
222.12698 14.0 14
222.1371 7.0 7
223.07141 6.0 6
223.09737 125.0 125
223.11267 14.0 14
224.10841 144.0 144
225.08888 8.0 8
225.11177 105.0 105
226.11908 36.0 36
227.13054 16.0 16
228.2316 6.0 6
232.07928 9.0 9
232.11214 11.0 11
234.09145 33.0 33
235.08124 7.0 7
235.0992 30.0 30
235.10869 28.0 28
235.12248 7.0 7
235.13567 7.0 7
236.08492 8.0 8
236.09996 82.0 82
236.11047 35.0 35
237.0954 25.0 25
237.11252 203.0 203
238.07883 6.0 6
238.12038 82.0 82
238.13141 25.0 25
239.08665 7.0 7
239.12093 26.0 26
239.13235 13.0 13
240.11435 19.0 19
240.13403 13.0 13
240.14542 7.0 7
242.11107 13.0 13
244.10832 6.0 6
246.08865 20.0 20
246.11234 10.0 10
246.12996 8.0 8
246.1395 12.0 12
247.08044 11.0 11
247.0984 22.0 22
247.12643 18.0 18
247.14046 7.0 7
248.10368 46.0 46
248.11975 19.0 19
249.10771 52.0 52
249.11984 31.0 31
249.15692 6.0 6
249.63184 6.0 6
250.10693 71.0 71
250.12007 53.0 53
250.13933 10.0 10
251.0836 7.0 7
251.10378 6.0 6
251.12141 44.0 44
251.13393 20.0 20
252.0956 14.0 14
252.11693 17.0 17
252.13664 323.0 323
253.11784 11.0 11
253.13878 82.0 82
254.10353 5.0 5
254.118 27.0 27
254.14821 7.0 7
254.15973 12.0 12
255.11852 11.0 11
255.12958 6.0 6
256.13016 17.0 17
259.13098 6.0 6
260.09695 16.0 16
260.10669 36.0 36
261.11508 59.0 59
261.12524 23.0 23
262.09875 8.0 8
262.11951 64.0 64
263.10406 59.0 59
263.12146 95.0 95
263.14078 15.0 15
263.1673 6.0 6
264.05585 5.0 5
264.11389 27.0 27
264.13333 85.0 85
264.16986 14.0 14
265.10471 7.0 7
265.13409 128.0 128
265.14899 39.0 39
266.10043 5.0 5
266.1409 49.0 49
266.19424 6.0 6
267.11084 6.0 6
268.13214 10.0 10
270.14935 8.0 8
274.117 27.0 27
274.12891 17.0 17
275.12836 78.0 78
275.15161 13.0 13
276.1311 26.0 26
276.15582 15.0 15
277.09494 9.0 9
277.13562 204.0 204
278.13937 115.0 115
278.1572 42.0 42
279.01816 7.0 7
279.13019 14.0 14
279.1496 133.0 133
279.17303 8.0 8
280.13354 6.0 6
280.15366 19.0 19
280.17047 17.0 17
281.12332 16.0 16
281.13269 11.0 11
281.15158 11.0 11
282.15604 9.0 9
283.15085 6.0 6
290.13882 16.0 16
290.15665 62.0 62
291.11203 7.0 7
291.14883 92.0 92
291.1647 24.0 24
292.15073 66.0 66
292.16605 25.0 25
293.1424 11.0 11
293.16296 104.0 104
293.18051 7.0 7
294.14835 7.0 7
294.16272 14.0 14
295.14581 18.0 18
295.18219 48.0 48
296.15204 21.0 21
306.16525 6.0 6
307.15506 11.0 11
307.17844 171.0 171
307.19897 13.0 13
308.15686 19.0 19
308.18427 54.0 54
309.1561 22.0 22
309.17078 7.0 7
310.11588 5.0 5
310.15213 7.0 7
310.16989 22.0 22
323.17603 9.0 9
325.18555 85.0 85
//
system version 2.2.6-SNAPSHOT