MassBank Record: MSBNK-RIKEN-PR310420
ACCESSION: MSBNK-RIKEN-PR310420
RECORD_TITLE: O-Acetylsolasodine; 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$NAME: O-Acetylsolasodine
CH$COMPOUND_CLASS: Steroidal saponins
CH$FORMULA: C29H45NO3
CH$EXACT_MASS: 455.683
CH$SMILES: CC1C2C(CC3C4CC=C5CC(CCC5(C)C4CCC23C)OC(C)=O)OC11CCC(C)CN1
CH$IUPAC: InChI=1S/C29H45NO3/c1-17-8-13-29(30-16-17)18(2)26-25(33-29)15-24-22-7-6-20-14-21(32-19(3)31)9-11-27(20,4)23(22)10-12-28(24,26)5/h6,17-18,21-26,30H,7-16H2,1-5H3
CH$LINK: INCHIKEY
MCQNPWNREVNWDQ-UHFFFAOYSA-N
AC$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$CHROMATOGRAPHY: RETENTION_TIME 8.16
AC$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$FOCUSED_ION: PRECURSOR_M/Z 456.34722
PK$SPLASH: splash10-0a4i-0200900000-c80cf44155bb3bd4a7b9
PK$NUM_PEAK: 531
PK$PEAK: m/z int. rel.int.
66.3259 35.0 0
67.05732 82.0 1
68.04188 23.0 0
69.06902 47.0 0
70.06239 97.0 1
70.06693 145.0 1
70.63477 20.0 0
71.07191 46.0 0
72.07831 21.0 0
77.16194 18.0 0
79.05387 73.0 1
81.06332 50.0 0
81.06963 199.0 2
81.07598 66.0 1
82.06484 17.0 0
82.07362 61.0 0
83.08796 18.0 0
83.38621 41.0 0
84.02038 21.0 0
84.6597 28.0 0
86.10041 26.0 0
88.81783 17.0 0
91.05587 102.0 1
92.48512 24.0 0
93.06953 316.0 2
93.95589 23.0 0
94.07423 81.0 1
95.04189 20.0 0
95.05592 45.0 0
95.08796 210.0 2
96.07979 87.0 1
96.09116 57.0 0
97.0679 45.0 0
97.10204 44.0 0
98.09418 20.0 0
99.08266 56.0 0
105.07091 330.0 3
106.07302 30.0 0
106.07854 34.0 0
107.0743 24.0 0
107.08514 773.0 6
107.0996 30.0 0
108.08469 17.0 0
108.09335 73.0 1
108.23728 18.0 0
109.08089 36.0 0
109.09072 75.0 1
109.10133 1037.0 8
109.10616 479.0 4
109.45026 24.0 0
110.02477 21.0 0
110.09676 20.0 0
110.10803 30.0 0
110.18361 22.0 0
111.10919 21.0 0
112.40704 39.0 0
112.71175 18.0 0
114.07992 46.0 0
114.0932 791.0 6
115.05402 30.0 0
115.08854 27.0 0
115.098 17.0 0
117.04625 27.0 0
117.07226 197.0 2
117.0809 35.0 0
118.07844 21.0 0
119.07863 61.0 0
119.08446 197.0 2
121.07672 19.0 0
121.08717 66.0 1
121.10133 951.0 7
121.13305 22.0 0
122.092 17.0 0
122.1069 86.0 1
123.10953 55.0 0
123.11791 350.0 3
124.11195 1176.0 9
124.14249 24.0 0
125.11081 22.0 0
125.11728 16.0 0
126.12865 1585.0 12
127.1091 61.0 0
127.11391 27.0 0
127.12257 22.0 0
127.13268 100.0 1
127.14091 66.0 1
128.06474 21.0 0
128.13684 30.0 0
129.05122 21.0 0
129.0717 233.0 2
130.07085 20.0 0
131.08232 365.0 3
131.08868 403.0 3
131.10106 22.0 0
132.08417 22.0 0
132.09883 25.0 0
132.45276 28.0 0
133.08003 25.0 0
133.10266 1593.0 13
133.12901 33.0 0
133.25443 19.0 0
134.01988 20.0 0
134.10446 205.0 2
134.11336 23.0 0
134.75816 18.0 0
135.1062 76.0 1
135.11679 333.0 3
136.12074 17.0 0
137.13911 18.0 0
138.10001 17.0 0
138.13492 20.0 0
138.68729 25.0 0
139.10696 19.0 0
139.11423 20.0 0
139.15465 18.0 0
139.4498 19.0 0
140.1237 24.0 0
141.06386 19.0 0
141.07115 23.0 0
142.06232 31.0 0
142.0717 19.0 0
142.08965 20.0 0
142.11806 19.0 0
142.12781 18.0 0
143.08522 972.0 8
144.08038 26.0 0
144.0963 171.0 1
144.13866 81.0 1
145.08757 58.0 0
145.10204 1290.0 10
146.10037 52.0 0
146.10759 56.0 0
147.02592 23.0 0
147.0574 24.0 0
147.07899 22.0 0
147.1179 2302.0 18
148.11998 329.0 3
148.12993 55.0 0
149.09787 19.0 0
149.11342 47.0 0
149.13181 927.0 7
149.89108 20.0 0
150.11845 18.0 0
150.13603 244.0 2
151.10666 21.0 0
151.11598 58.0 0
152.11641 25.0 0
153.12523 48.0 0
153.97304 20.0 0
155.07339 17.0 0
155.0864 89.0 1
155.44542 17.0 0
156.14609 18.0 0
157.07292 47.0 0
157.1013 5110.0 40
157.15028 22.0 0
157.19022 17.0 0
158.10614 1036.0 8
158.13318 24.0 0
159.07394 21.0 0
159.10063 54.0 0
159.11694 1574.0 12
160.12013 94.0 1
160.1286 73.0 1
161.11888 50.0 0
161.13124 174.0 1
161.14102 132.0 1
162.12158 50.0 0
162.13902 24.0 0
163.10464 20.0 0
163.22479 22.0 0
163.3517 41.0 0
163.88481 18.0 0
164.14427 149.0 1
165.11922 54.0 0
165.14944 19.0 0
165.15689 27.0 0
166.1628 24.0 0
167.08571 18.0 0
168.09436 17.0 0
168.13683 35.0 0
169.09972 151.0 1
169.11446 25.0 0
170.10864 65.0 1
170.12465 17.0 0
170.97171 19.0 0
171.11664 974.0 8
172.12041 193.0 2
172.95064 20.0 0
173.12878 301.0 2
173.13597 187.0 1
174.0537 18.0 0
174.12994 21.0 0
174.14075 37.0 0
174.952 20.0 0
175.14278 24.0 0
175.1514 18.0 0
176.14485 19.0 0
177.13931 18.0 0
177.64162 22.0 0
178.15459 39.0 0
179.72878 27.0 0
182.01544 21.0 0
182.10364 21.0 0
183.0992 17.0 0
183.11696 385.0 3
184.11426 33.0 0
184.12508 44.0 0
184.13895 17.0 0
184.43636 39.0 0
185.10251 32.0 0
185.13078 258.0 2
185.14037 51.0 0
186.13257 20.0 0
186.14236 86.0 1
187.04724 18.0 0
187.14548 176.0 1
188.15924 61.0 0
188.9771 25.0 0
189.64052 27.0 0
192.1593 20.0 0
192.17831 49.0 0
193.1031 20.0 0
194.16101 20.0 0
195.1075 35.0 0
195.12601 48.0 0
196.95596 21.0 0
197.1118 37.0 0
197.1348 752.0 6
198.136 151.0 1
198.1483 54.0 0
199.13499 76.0 1
199.14536 140.0 1
200.14676 63.0 0
200.15727 69.0 1
200.80173 39.0 0
201.15582 17.0 0
201.1646 27.0 0
202.16103 22.0 0
203.13383 20.0 0
206.51872 18.0 0
209.13045 30.0 0
209.14481 24.0 0
210.11076 23.0 0
210.14267 38.0 0
210.27094 17.0 0
210.38211 20.0 0
210.82832 18.0 0
211.14709 412.0 3
211.69476 31.0 0
211.81972 27.0 0
212.13831 17.0 0
212.15088 114.0 1
212.16393 28.0 0
212.85951 18.0 0
213.15593 138.0 1
213.16783 167.0 1
213.79732 20.0 0
214.16397 34.0 0
214.18169 19.0 0
216.6273 18.0 0
218.10478 37.0 0
219.284 18.0 0
223.1378 33.0 0
223.15021 74.0 1
224.14336 39.0 0
224.15776 53.0 0
225.16563 418.0 3
225.18903 30.0 0
226.16063 22.0 0
226.17087 38.0 0
227.15909 45.0 0
227.32945 17.0 0
227.81447 19.0 0
229.19266 28.0 0
231.12526 23.0 0
235.14249 17.0 0
235.47845 31.0 0
238.16884 55.0 0
238.93979 58.0 0
239.1823 20.0 0
240.08189 19.0 0
244.21201 17.0 0
244.25026 20.0 0
246.54245 33.0 0
248.1321 21.0 0
249.40431 18.0 0
249.81209 22.0 0
250.62094 18.0 0
251.1761 64.0 1
251.71608 20.0 0
252.19482 34.0 0
253.04733 24.0 0
253.07236 31.0 0
253.0977 18.0 0
253.15683 95.0 1
253.19699 6564.0 52
253.68404 17.0 0
253.97749 18.0 0
254.13924 29.0 0
254.20058 1364.0 11
254.36481 18.0 0
255.17854 37.0 0
256.44434 28.0 0
256.56442 18.0 0
256.93381 20.0 0
258.11411 25.0 0
258.83578 21.0 0
260.03717 18.0 0
260.58096 22.0 0
260.8884 19.0 0
261.2171 25.0 0
261.72507 25.0 0
261.80707 18.0 0
262.37994 26.0 0
264.00531 18.0 0
264.19223 24.0 0
265.18912 56.0 0
265.19952 20.0 0
265.42929 21.0 0
265.83017 23.0 0
266.39685 17.0 0
267.23947 20.0 0
267.2959 24.0 0
267.77979 35.0 0
271.19336 27.0 0
271.73453 21.0 0
272.16986 27.0 0
272.91205 17.0 0
273.0137 29.0 0
273.18954 17.0 0
274.27872 23.0 0
275.21906 17.0 0
276.07181 54.0 0
278.02039 25.0 0
281.22626 35.0 0
281.24667 23.0 0
282.66919 31.0 0
283.7402 25.0 0
285.22067 19.0 0
286.50797 17.0 0
287.76831 44.0 0
287.95673 26.0 0
288.79166 20.0 0
290.41428 21.0 0
292.05215 31.0 0
292.71661 28.0 0
293.23621 30.0 0
293.55997 18.0 0
294.57953 18.0 0
295.01868 27.0 0
295.56445 24.0 0
296.52911 20.0 0
297.2103 18.0 0
299.09702 18.0 0
299.12982 20.0 0
300.20306 21.0 0
300.35837 21.0 0
300.99759 22.0 0
301.35553 21.0 0
301.79001 36.0 0
303.31702 22.0 0
304.39435 22.0 0
306.24881 21.0 0
308.08246 17.0 0
308.16138 22.0 0
309.19415 21.0 0
311.07788 19.0 0
313.19003 18.0 0
313.20999 205.0 2
313.22498 576.0 5
313.83768 21.0 0
314.20007 18.0 0
314.2121 54.0 0
314.22888 31.0 0
315.37384 18.0 0
318.45456 20.0 0
318.81448 20.0 0
319.2334 48.0 0
319.24399 21.0 0
321.74258 20.0 0
321.85886 29.0 0
321.92209 17.0 0
323.24142 19.0 0
328.59045 19.0 0
329.3974 42.0 0
330.00284 29.0 0
332.11633 29.0 0
332.8049 29.0 0
333.24991 21.0 0
333.91498 18.0 0
338.1026 29.0 0
339.02435 18.0 0
340.69922 17.0 0
342.95532 27.0 0
344.52878 37.0 0
345.73846 29.0 0
347.74921 17.0 0
349.23883 17.0 0
351.58148 43.0 0
354.14755 25.0 0
354.90573 23.0 0
356.17038 29.0 0
360.36212 38.0 0
361.29117 17.0 0
362.26846 20.0 0
362.29153 21.0 0
363.29663 30.0 0
363.48798 50.0 0
364.28336 37.0 0
364.92529 28.0 0
365.56931 21.0 0
367.31641 21.0 0
367.41806 18.0 0
371.35971 19.0 0
376.6308 24.0 0
377.56845 20.0 0
378.08554 21.0 0
378.21451 25.0 0
378.24484 34.0 0
378.27457 78.0 1
378.31763 3672.0 29
378.37167 20.0 0
378.40726 23.0 0
379.20432 17.0 0
379.31894 1162.0 9
379.33914 232.0 2
379.41672 18.0 0
380.14413 20.0 0
380.30542 53.0 0
380.32181 135.0 1
380.88406 19.0 0
380.99298 21.0 0
381.32834 44.0 0
381.47534 19.0 0
383.19568 21.0 0
384.29404 24.0 0
384.47873 17.0 0
386.10928 17.0 0
389.01083 18.0 0
390.37619 18.0 0
391.06772 26.0 0
392.07034 24.0 0
393.96918 28.0 0
396.03906 21.0 0
396.11292 20.0 0
396.16522 25.0 0
396.25977 20.0 0
396.2915 20.0 0
396.32779 598.0 5
396.34326 187.0 1
397.30246 24.0 0
397.33344 181.0 1
397.90247 20.0 0
398.3356 41.0 0
398.5473 20.0 0
399.45932 19.0 0
399.95621 24.0 0
401.55478 21.0 0
403.62405 18.0 0
407.33514 20.0 0
408.28555 47.0 0
409.90189 20.0 0
411.46017 21.0 0
414.49039 24.0 0
416.53595 22.0 0
417.37555 23.0 0
418.60925 18.0 0
420.3624 22.0 0
421.47043 41.0 0
422.61758 30.0 0
422.88309 24.0 0
423.69885 18.0 0
424.7366 33.0 0
431.15384 30.0 0
434.36713 30.0 0
435.54428 21.0 0
437.53473 18.0 0
437.90131 21.0 0
437.95593 26.0 0
438.00571 18.0 0
438.13089 20.0 0
438.21942 18.0 0
438.26657 51.0 0
438.28458 52.0 0
438.33829 6524.0 51
438.38052 38.0 0
439.12579 18.0 0
439.21536 49.0 0
439.25552 17.0 0
439.31024 220.0 2
439.34088 1889.0 15
439.95947 17.0 0
440.21082 28.0 0
440.26559 38.0 0
440.3392 380.0 3
440.37488 26.0 0
440.4472 18.0 0
441.33838 43.0 0
441.37234 17.0 0
441.44287 25.0 0
445.18225 26.0 0
445.46994 19.0 0
447.34625 17.0 0
448.64154 17.0 0
448.84079 18.0 0
449.80353 17.0 0
450.047 17.0 0
450.92963 18.0 0
451.58899 17.0 0
453.33011 17.0 0
453.67285 33.0 0
454.62939 21.0 0
455.25931 18.0 0
455.47552 37.0 0
455.65097 17.0 0
455.73056 18.0 0
455.8699 20.0 0
455.91098 24.0 0
455.92908 18.0 0
456.07147 18.0 0
456.10391 49.0 0
456.13934 18.0 0
456.18005 23.0 0
456.19684 17.0 0
456.22659 68.0 1
456.25354 157.0 1
456.28064 467.0 4
456.34952 126687.0 999
456.41171 3558.0 28
456.46957 256.0 2
//
system version 2.2.6-SNAPSHOT
