MassBank Record: MSBNK-RIKEN-PR310613
ACCESSION: MSBNK-RIKEN-PR310613
RECORD_TITLE: Laudanosine; 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: Annotation level-1
CH$NAME: Laudanosine
CH$COMPOUND_CLASS: Alkaloids
CH$FORMULA: C21H27NO4
CH$EXACT_MASS: 357.45
CH$SMILES: COC1=CC=C(CC2N(C)CCC3=C2C=C(OC)C(OC)=C3)C=C1OC
CH$IUPAC: InChI=1S/C21H27NO4/c1-22-9-8-15-12-20(25-4)21(26-5)13-16(15)17(22)10-14-6-7-18(23-2)19(11-14)24-3/h6-7,11-13,17H,8-10H2,1-5H3
CH$LINK: INCHIKEY
KGPAYJZAMGEDIQ-UHFFFAOYSA-N
AC$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$CHROMATOGRAPHY: RETENTION_TIME 4.26
AC$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$FOCUSED_ION: PRECURSOR_M/Z 358.20128
PK$SPLASH: splash10-0a4i-0789000000-a6d759c66e5841b7fcf7
PK$NUM_PEAK: 365
PK$PEAK: m/z int. rel.int.
75.5304 20.0 1
79.05361 52.0 2
91.04743 27.0 1
91.0522 47.0 2
91.05758 38.0 2
92.06171 33.0 1
94.56095 19.0 1
95.05298 34.0 2
95.93555 29.0 1
98.02866 20.0 1
103.04655 21.0 1
103.06581 21.0 1
105.02927 21.0 1
105.03429 25.0 1
105.06277 20.0 1
105.07272 41.0 2
106.04671 21.0 1
106.07837 27.0 1
107.04775 107.0 5
107.05854 17.0 1
108.0503 42.0 2
108.058 83.0 4
112.23032 17.0 1
115.05491 28.0 1
116.0621 73.0 3
117.05689 19.0 1
117.06334 28.0 1
117.07452 27.0 1
118.96347 18.0 1
119.03049 31.0 1
121.05833 44.0 2
121.06425 60.0 3
122.06168 28.0 1
122.06802 22.0 1
123.6203 24.0 1
124.05577 20.0 1
124.09094 43.0 2
125.06166 51.0 2
125.31343 17.0 1
127.0506 18.0 1
127.05584 19.0 1
127.07528 28.0 1
128.0769 26.0 1
128.60866 27.0 1
128.625 18.0 1
129.06686 36.0 2
129.0764 80.0 4
130.08195 18.0 1
130.67484 22.0 1
131.0421 17.0 1
131.08382 35.0 2
131.0887 98.0 4
131.78099 17.0 1
132.08138 18.0 1
132.62221 26.0 1
133.05974 96.0 4
133.06931 27.0 1
135.04042 41.0 2
135.0462 58.0 3
135.07843 27.0 1
135.09142 24.0 1
136.04195 78.0 3
136.0526 126.0 6
137.04781 38.0 2
137.05798 41.0 2
138.07924 20.0 1
138.14268 18.0 1
138.9119 18.0 1
139.07666 44.0 2
142.04169 18.0 1
143.04485 124.0 6
143.05304 51.0 2
144.00365 22.0 1
144.04785 92.0 4
144.06061 108.0 5
145.0582 130.0 6
145.06694 85.0 4
145.0768 99.0 4
145.09305 41.0 2
146.07574 37.0 2
146.09338 17.0 1
147.07956 24.0 1
148.04716 38.0 2
148.05937 29.0 1
149.05913 28.0 1
150.06668 197.0 9
150.08611 29.0 1
151.05417 20.0 1
151.07451 4176.0 186
151.11697 20.0 1
151.6956 18.0 1
152.07114 76.0 3
152.08202 221.0 10
152.09256 43.0 2
153.06779 19.0 1
153.08189 28.0 1
155.04755 24.0 1
156.21019 21.0 1
157.06552 70.0 3
158.05257 18.0 1
158.0719 1055.0 47
159.03618 24.0 1
159.04758 115.0 5
159.06821 106.0 5
159.08122 475.0 21
160.05443 23.0 1
160.0887 97.0 4
161.07689 44.0 2
161.09961 19.0 1
162.06841 20.0 1
162.07765 33.0 1
162.0887 214.0 10
162.10321 53.0 2
163.07738 114.0 5
163.08992 40.0 2
164.06665 18.0 1
164.08357 63.0 3
165.08266 317.0 14
165.0923 590.0 26
165.10207 222.0 10
166.06326 18.0 1
166.0744 20.0 1
166.09415 116.0 5
166.10609 19.0 1
172.0985 20.0 1
173.07478 37.0 2
173.08977 40.0 2
173.09851 17.0 1
173.90833 32.0 1
174.02028 17.0 1
174.04285 55.0 2
174.05779 195.0 9
174.07025 844.0 37
174.09131 184.0 8
174.10286 18.0 1
174.63257 29.0 1
174.68965 18.0 1
175.05583 25.0 1
175.0769 151.0 7
175.09369 90.0 4
175.10533 32.0 1
175.83353 17.0 1
176.06837 28.0 1
176.08328 51.0 2
176.10249 29.0 1
176.1756 19.0 1
176.73573 23.0 1
177.0782 46.0 2
177.09523 99.0 4
177.60132 33.0 1
177.78969 17.0 1
178.08717 93.0 4
181.10403 48.0 2
189.06326 66.0 3
189.09167 3947.0 175
190.07463 270.0 12
190.08412 836.0 37
190.09732 386.0 17
190.10527 139.0 6
190.11591 17.0 1
190.17506 23.0 1
190.83078 28.0 1
190.89854 20.0 1
191.08604 406.0 18
191.09543 290.0 13
191.10307 220.0 10
191.37064 17.0 1
192.07634 19.0 1
192.08688 96.0 4
192.09863 203.0 9
192.11134 129.0 6
193.09822 20.0 1
193.10986 81.0 4
194.08577 21.0 1
195.11391 25.0 1
198.07286 18.0 1
199.46529 20.0 1
201.10629 28.0 1
202.08865 18.0 1
203.09293 29.0 1
203.10225 21.0 1
204.0891 18.0 1
204.10893 24.0 1
204.16312 25.0 1
205.94749 17.0 1
206.05032 17.0 1
206.08311 38.0 2
206.09428 170.0 8
206.1181 18086.0 804
206.15874 143.0 6
206.18271 20.0 1
207.03284 23.0 1
207.08546 19.0 1
207.12102 2808.0 125
207.51643 21.0 1
207.85155 20.0 1
207.89523 18.0 1
208.07901 41.0 2
208.10237 17.0 1
208.12404 170.0 8
209.09554 36.0 2
209.10971 23.0 1
209.12599 18.0 1
210.4825 17.0 1
210.99869 18.0 1
215.1031 17.0 1
216.31291 24.0 1
217.39316 28.0 1
219.06223 22.0 1
219.29124 23.0 1
220.0867 43.0 2
220.13812 17.0 1
221.24994 18.0 1
223.08665 19.0 1
223.11479 22.0 1
223.64154 25.0 1
224.04749 34.0 2
224.06575 21.0 1
224.12123 19.0 1
225.07185 19.0 1
225.08406 20.0 1
225.10217 19.0 1
225.60147 20.0 1
226.07971 19.0 1
226.09004 20.0 1
226.10889 40.0 2
227.08624 23.0 1
227.10854 30.0 1
227.12376 23.0 1
227.93884 20.0 1
228.89973 18.0 1
233.07719 20.0 1
233.10025 22.0 1
233.11235 27.0 1
234.57582 19.0 1
235.10721 42.0 2
235.20856 18.0 1
236.11409 17.0 1
237.08269 55.0 2
237.09296 23.0 1
237.10857 17.0 1
237.14105 18.0 1
238.0849 24.0 1
238.10043 62.0 3
238.11006 31.0 1
239.09177 19.0 1
239.10417 22.0 1
240.08063 18.0 1
240.11769 17.0 1
245.29108 30.0 1
249.06995 36.0 2
249.09268 57.0 3
249.1041 17.0 1
250.05107 23.0 1
250.08669 37.0 2
250.09666 25.0 1
251.09639 18.0 1
251.11267 41.0 2
252.11993 64.0 3
253.07564 20.0 1
253.10353 28.0 1
253.11938 25.0 1
254.07957 27.0 1
254.11057 36.0 2
254.12489 20.0 1
255.10222 61.0 3
255.14949 21.0 1
256.1347 40.0 2
263.09912 54.0 2
264.07147 27.0 1
264.10767 68.0 3
264.12607 21.0 1
265.06921 35.0 2
265.08273 23.0 1
265.10193 20.0 1
265.11606 38.0 2
265.13025 17.0 1
265.14694 19.0 1
266.08063 17.0 1
266.1308 28.0 1
268.08392 27.0 1
268.10062 17.0 1
268.11642 93.0 4
269.07727 21.0 1
269.11829 20.0 1
269.38516 26.0 1
273.91394 31.0 1
276.42535 18.0 1
279.09784 44.0 2
279.13617 39.0 2
280.10928 28.0 1
281.09918 136.0 6
281.11343 79.0 4
281.12741 178.0 8
281.13815 86.0 4
282.12082 57.0 3
282.13675 22.0 1
283.08395 44.0 2
283.10007 20.0 1
283.11911 20.0 1
283.13211 66.0 3
283.15115 24.0 1
284.1409 49.0 2
285.13049 26.0 1
285.14215 20.0 1
286.1243 23.0 1
292.97537 21.0 1
293.09183 19.0 1
295.13077 55.0 2
295.14655 53.0 2
296.14014 515.0 23
297.08179 17.0 1
297.10898 206.0 9
297.1412 139.0 6
298.10608 24.0 1
298.12308 17.0 1
298.14023 34.0 2
298.15442 44.0 2
299.10925 49.0 2
300.11194 17.0 1
300.12802 95.0 4
300.1532 63.0 3
301.1445 40.0 2
308.29874 22.0 1
308.82126 32.0 1
310.15887 17.0 1
311.11807 17.0 1
311.13187 18.0 1
311.18436 18.0 1
312.11264 21.0 1
312.13641 177.0 8
312.15472 218.0 10
313.13181 20.0 1
313.14142 25.0 1
315.1286 26.0 1
315.14359 82.0 4
315.16022 151.0 7
316.17685 39.0 2
317.18216 39.0 2
318.78748 17.0 1
321.60321 17.0 1
327.15051 399.0 18
327.16385 992.0 44
328.14673 130.0 6
328.168 158.0 7
328.18344 73.0 3
329.15149 23.0 1
329.16699 49.0 2
335.31677 17.0 1
343.9902 33.0 1
346.63367 18.0 1
351.36377 18.0 1
351.70837 24.0 1
356.75183 29.0 1
357.18362 40.0 2
357.61362 17.0 1
357.81143 27.0 1
357.91629 29.0 1
358.04742 25.0 1
358.13596 69.0 3
358.1608 133.0 6
358.20108 22486.0 999
358.25381 524.0 23
358.32251 17.0 1
358.34818 18.0 1
//