MassBank Record: MSBNK-RIKEN-PR300520
ACCESSION: MSBNK-RIKEN-PR300520
RECORD_TITLE: Puberanidine; 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$NAME: Puberanidine
CH$COMPOUND_CLASS: Lappaconitine-type diterpenoid alkaloids
CH$FORMULA: C30H42N2O7
CH$EXACT_MASS: 542.673
CH$SMILES: CCN1C[C@@]2(CC[C@H](OC)C34[C@@H]5C[C@H]6[C@H](OC)[C@]5(O)[C@](O)(C[C@@H]6OC)C(C[C@H]23)C14)OC(=O)C1=CC=CC=C1N
CH$IUPAC: InChI=1S/C30H42N2O7/c1-5-32-15-27(39-26(33)16-8-6-7-9-19(16)31)11-10-23(37-3)29-21(27)13-18(24(29)32)28(34)14-20(36-2)17-12-22(29)30(28,35)25(17)38-4/h6-9,17-18,20-25,34-35H,5,10-15,31H2,1-4H3/t17-,18?,20+,21-,22+,23+,24?,25+,27-,28+,29?,30+/m1/s1
CH$LINK: INCHIKEY
VSUODASNSRJNCP-WGVBKJPXSA-N
AC$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$CHROMATOGRAPHY: RETENTION_TIME 4.951167
AC$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$FOCUSED_ION: PRECURSOR_M/Z 543.3064782
PK$SPLASH: splash10-0006-0149470000-e073fa83f0e052ce36da
PK$NUM_PEAK: 122
PK$PEAK: m/z int. rel.int.
75.04481 11.0 11
84.08112 7.0 7
120.04565 94.0 94
121.04649 7.0 7
129.06985 12.0 12
131.08812 11.0 11
137.06042 7.0 7
155.08417 6.0 6
157.10207 17.0 17
158.10336 6.0 6
159.11446 7.0 7
161.09708 10.0 10
169.10562 11.0 11
193.10329 13.0 13
195.11502 10.0 10
198.12927 7.0 7
204.09378 7.0 7
205.09528 6.0 6
207.12115 9.0 9
209.13472 14.0 14
210.12764 30.0 30
210.13689 15.0 15
211.12085 6.0 6
211.13162 6.0 6
211.15347 7.0 7
212.13904 12.0 12
212.14664 29.0 29
213.13808 5.0 5
219.11673 29.0 29
219.12845 11.0 11
220.11955 11.0 11
221.09344 6.0 6
221.13205 20.0 20
223.10899 7.0 7
227.11171 7.0 7
229.10081 10.0 10
231.11925 6.0 6
235.11639 8.0 8
237.12738 27.0 27
238.12 7.0 7
238.13446 9.0 9
239.14027 9.0 9
242.15269 8.0 8
247.1131 19.0 19
248.12393 9.0 9
248.14333 9.0 9
249.12509 13.0 13
250.15285 6.0 6
251.14462 20.0 20
253.15764 6.0 6
259.12399 5.0 5
259.13492 6.0 6
264.18015 5.0 5
265.11801 8.0 8
269.15536 11.0 11
274.16193 14.0 14
279.13818 52.0 52
280.14243 15.0 15
280.16232 8.0 8
280.17746 15.0 15
281.12967 6.0 6
281.15057 10.0 10
281.16394 6.0 6
282.1499 5.0 5
292.16937 58.0 58
292.18643 8.0 8
293.16928 19.0 19
293.1835 7.0 7
296.20456 12.0 12
297.14813 18.0 18
298.16339 6.0 6
298.1748 8.0 8
298.18774 10.0 10
306.17676 11.0 11
306.19315 6.0 6
311.15494 11.0 11
311.16965 40.0 40
312.1651 7.0 7
313.18552 7.0 7
324.19693 271.0 271
325.20016 78.0 78
326.21292 8.0 8
329.17099 10.0 10
330.21039 16.0 16
338.2128 19.0 19
338.22461 5.0 5
342.19983 23.0 23
342.21588 10.0 10
343.18463 8.0 8
343.20392 6.0 6
356.2236 291.0 291
357.22507 95.0 95
370.23294 9.0 9
374.23294 119.0 119
375.23727 42.0 42
388.24939 221.0 221
389.25092 52.0 52
390.23022 5.0 5
406.20755 6.0 6
406.26004 226.0 226
407.24493 14.0 14
407.26559 51.0 51
408.25037 6.0 6
424.26959 57.0 57
425.27353 8.0 8
433.24286 5.0 5
461.23337 28.0 28
461.25906 10.0 10
462.24323 11.0 11
493.26819 164.0 164
494.25 10.0 10
494.27457 40.0 40
494.2991 8.0 8
495.2811 12.0 12
511.29007 9.0 9
525.27856 25.0 25
525.30292 85.0 85
526.29871 45.0 45
526.33606 6.0 6
527.30383 6.0 6
543.24695 16.0 16
543.3078 1000.0 999
//