MassBank Record: MSBNK-RIKEN-PR303855
ACCESSION: MSBNK-RIKEN-PR303855
RECORD_TITLE: Schizandrin; 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$NAME: Schizandrin
CH$COMPOUND_CLASS: Hydrolyzable tannins
CH$FORMULA: C24H32O7
CH$EXACT_MASS: 432.513
CH$SMILES: COC1=C(OC)C(OC)=C2C(CC(C)C(C)(O)CC3=CC(OC)=C(OC)C(OC)=C23)=C1
CH$IUPAC: InChI=1S/C24H32O7/c1-13-9-14-10-16(26-3)20(28-5)22(30-7)18(14)19-15(12-24(13,2)25)11-17(27-4)21(29-6)23(19)31-8/h10-11,13,25H,9,12H2,1-8H3
CH$LINK: INCHIKEY
YEFOAORQXAOVJQ-UHFFFAOYSA-N
AC$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$CHROMATOGRAPHY: RETENTION_TIME 7.59405
AC$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$FOCUSED_ION: PRECURSOR_M/Z 433.2220798
PK$SPLASH: splash10-05g0-0192000000-aa823e632a2a71da44be
PK$NUM_PEAK: 502
PK$PEAK: m/z int. rel.int.
109.05861 33.0 33
109.06621 30.0 30
121.06503 27.0 27
123.04073 38.0 38
131.04932 38.0 38
141.07066 66.0 66
143.08237 104.0 104
145.10083 29.0 29
146.06926 41.0 41
148.08522 36.0 36
151.03616 27.0 27
151.07938 30.0 30
151.62637 32.0 32
153.0723 240.0 240
154.07336 51.0 51
155.07726 62.0 62
159.06998 59.0 59
159.08757 32.0 32
163.56892 26.0 26
165.06929 65.0 65
168.52519 50.0 50
169.06259 27.0 27
170.07056 26.0 26
171.04306 26.0 26
171.06876 30.0 30
171.08069 29.0 29
172.09123 26.0 26
175.03528 45.0 45
175.06956 27.0 27
175.11348 30.0 30
176.0789 33.0 33
178.06702 30.0 30
178.08487 77.0 77
179.07857 33.0 33
180.08778 35.0 35
181.0582 30.0 30
181.06857 41.0 41
181.08794 27.0 27
182.08388 65.0 65
183.03314 27.0 27
183.07156 59.0 59
183.08244 35.0 35
183.09047 92.0 92
183.89148 29.0 29
184.04741 57.0 57
185.06227 42.0 42
185.08752 45.0 45
185.09779 35.0 35
186.05997 68.0 68
188.08235 27.0 27
189.05063 41.0 41
189.09776 94.0 94
189.784 50.0 50
190.07803 39.0 39
191.06136 26.0 26
195.07925 59.0 59
196.05162 32.0 32
196.08253 65.0 65
196.0901 68.0 68
196.11774 32.0 32
197.06291 134.0 134
197.07961 27.0 27
198.05798 74.0 74
198.07132 62.0 62
199.06802 74.0 74
199.11504 26.0 26
200.03062 32.0 32
200.08931 36.0 36
201.0547 87.0 87
201.08864 163.0 163
202.08012 26.0 26
202.09668 27.0 27
203.067 63.0 63
203.08537 33.0 33
204.09808 57.0 57
205.05788 29.0 29
205.19203 41.0 41
206.06445 45.0 45
206.10327 27.0 27
207.07901 33.0 33
207.15573 29.0 29
208.04593 97.0 97
208.08438 27.0 27
209.05507 29.0 29
209.06187 48.0 48
209.08891 65.0 65
210.07568 26.0 26
210.08446 26.0 26
211.01109 51.0 51
211.03644 39.0 39
211.07954 89.0 89
211.12073 36.0 36
212.08223 228.0 228
213.04306 26.0 26
213.08463 68.0 68
213.09532 97.0 97
213.75066 27.0 27
214.06473 214.0 214
214.09831 80.0 80
214.10464 29.0 29
214.66502 32.0 32
215.00378 35.0 35
215.06911 167.0 167
215.09293 65.0 65
216.07436 27.0 27
216.09785 30.0 30
217.04497 51.0 51
217.08829 160.0 160
218.02129 30.0 30
218.07008 97.0 97
218.08917 42.0 42
218.10208 45.0 45
219.04871 32.0 32
219.07846 163.0 163
220.06232 29.0 29
220.09065 92.0 92
220.10669 69.0 69
220.92532 30.0 30
221.06425 27.0 27
221.09058 38.0 38
221.10153 66.0 66
221.13585 59.0 59
222.06725 30.0 30
222.10136 75.0 75
222.11264 30.0 30
223.02913 30.0 30
223.04086 26.0 26
223.07178 104.0 104
223.11136 29.0 29
223.11902 30.0 30
224.03246 26.0 26
224.08511 186.0 186
224.1136 42.0 42
225.05707 179.0 179
225.08792 278.0 278
226.02777 35.0 35
226.06686 53.0 53
226.08731 38.0 38
226.10123 26.0 26
227.0376 30.0 30
227.05978 45.0 45
227.07419 537.0 536
228.04277 94.0 94
228.05351 26.0 26
228.07297 131.0 131
228.08401 26.0 26
228.67781 26.0 26
229.02124 30.0 30
229.08626 139.0 139
230.05426 53.0 53
230.06961 38.0 38
230.08832 26.0 26
230.34872 30.0 30
231.06299 69.0 69
231.10291 71.0 71
232.04782 33.0 33
233.08632 115.0 115
233.09834 103.0 103
233.72798 29.0 29
234.06502 27.0 27
235.0703 30.0 30
235.07806 26.0 26
235.1123 62.0 62
235.12047 36.0 36
236.07382 33.0 33
236.11546 56.0 56
237.06203 32.0 32
237.07381 27.0 27
237.08179 27.0 27
237.09482 100.0 100
237.13472 26.0 26
238.05293 59.0 59
238.07138 26.0 26
239.06364 57.0 57
239.07339 30.0 30
239.1048 56.0 56
240.04086 36.0 36
240.05811 29.0 29
240.07622 160.0 160
240.0903 30.0 30
241.05193 176.0 176
241.07579 77.0 77
241.08652 247.0 247
241.11371 30.0 30
242.03804 81.0 81
242.05908 77.0 77
242.09442 362.0 362
242.15538 26.0 26
243.06433 161.0 161
243.08612 26.0 26
243.09717 42.0 42
244.08267 68.0 68
245.06844 30.0 30
245.08228 184.0 184
245.10027 26.0 26
246.0768 63.0 63
246.08783 30.0 30
248.05321 26.0 26
248.07498 86.0 86
248.08949 36.0 36
249.08896 35.0 35
249.12473 38.0 38
250.075 26.0 26
250.0955 56.0 56
250.11359 66.0 66
250.13548 27.0 27
250.98474 30.0 30
251.1017 32.0 32
251.11427 30.0 30
251.12613 30.0 30
251.5397 26.0 26
252.07457 56.0 56
252.09157 26.0 26
252.10956 51.0 51
253.0314 30.0 30
253.05457 103.0 103
253.07574 133.0 133
253.08824 202.0 202
253.26553 30.0 30
254.04243 41.0 41
254.09798 155.0 155
255.07021 193.0 193
255.09477 69.0 69
255.1068 27.0 27
256.0719 107.0 107
256.07993 36.0 36
256.1011 186.0 186
256.11664 90.0 90
257.03128 54.0 54
257.052 27.0 27
257.08167 864.0 863
257.11758 27.0 27
257.8031 26.0 26
258.05505 27.0 27
258.07535 72.0 72
258.09198 63.0 63
258.10211 26.0 26
259.01587 27.0 27
259.08832 63.0 63
259.104 30.0 30
260.0527 32.0 32
260.08649 36.0 36
260.1022 41.0 41
261.06915 36.0 36
261.09525 77.0 77
262.06186 26.0 26
262.09732 68.0 68
262.1185 36.0 36
263.04333 26.0 26
263.06335 26.0 26
263.0834 26.0 26
263.10666 176.0 176
263.1203 45.0 45
263.89716 26.0 26
264.10651 56.0 56
264.11523 65.0 65
264.1312 38.0 38
265.05862 72.0 72
265.08612 181.0 181
265.10559 106.0 106
265.12863 109.0 109
265.90201 26.0 26
266.05634 33.0 33
266.09216 29.0 29
266.10184 57.0 57
266.12955 112.0 112
267.06946 163.0 163
267.0856 152.0 152
267.10535 262.0 262
267.13297 56.0 56
267.15405 32.0 32
267.38043 38.0 38
268.03876 86.0 86
268.06534 44.0 44
268.0954 26.0 26
268.11218 26.0 26
268.12668 27.0 27
269.04291 83.0 83
269.05414 59.0 59
269.07147 75.0 75
269.08478 205.0 205
269.11102 128.0 128
269.12494 95.0 95
270.04462 65.0 65
270.05942 143.0 143
270.08527 112.0 112
270.0947 231.0 231
271.05789 282.0 282
271.09387 382.0 382
271.14322 26.0 26
272.06305 35.0 35
272.07645 32.0 32
272.10312 183.0 183
273.07568 516.0 515
273.09698 60.0 60
273.11328 133.0 133
273.13312 30.0 30
273.44608 30.0 30
274.09634 42.0 42
275.07959 26.0 26
275.10483 74.0 74
276.05609 36.0 36
276.08667 30.0 30
276.10388 65.0 65
276.12189 35.0 35
277.08572 161.0 161
277.11264 29.0 29
277.12509 86.0 86
277.13449 56.0 56
278.08871 100.0 100
278.10873 106.0 106
278.13388 59.0 59
279.06497 71.0 71
279.08679 45.0 45
279.0975 189.0 189
279.11255 72.0 72
279.15356 75.0 75
280.05704 30.0 30
280.07034 26.0 26
280.08411 68.0 68
280.10611 282.0 282
280.12949 33.0 33
280.1467 89.0 89
281.07504 125.0 125
281.117 148.0 148
282.04312 32.0 32
282.05948 63.0 63
282.08286 205.0 205
282.10504 26.0 26
282.12476 35.0 35
283.0582 175.0 175
283.10193 170.0 170
283.12839 48.0 48
284.08109 30.0 30
284.10373 626.0 625
284.14853 30.0 30
285.07263 1000.0 999
285.09702 134.0 134
285.11578 321.0 321
286.0332 59.0 59
286.08563 145.0 145
286.11957 81.0 81
286.32306 27.0 27
287.04959 66.0 66
287.07263 27.0 27
287.08499 81.0 81
287.09543 60.0 60
288.0571 41.0 41
288.09094 30.0 30
288.10559 27.0 27
288.12143 32.0 32
289.07278 26.0 26
289.08676 29.0 29
289.1174 42.0 42
290.0889 157.0 157
290.11749 26.0 26
290.13864 29.0 29
291.05893 35.0 35
291.10242 359.0 359
291.14172 54.0 54
291.61816 36.0 36
291.69611 27.0 27
291.82059 30.0 30
292.05966 27.0 27
292.08688 84.0 84
292.10083 92.0 92
292.11807 151.0 151
292.54254 27.0 27
292.95456 42.0 42
293.08392 39.0 39
293.10953 167.0 167
293.12042 219.0 219
294.08972 122.0 122
294.11264 97.0 97
294.13293 30.0 30
295.10266 136.0 136
295.13428 329.0 329
295.15668 30.0 30
295.34042 27.0 27
296.09689 65.0 65
296.11392 83.0 83
296.13293 198.0 198
296.9332 26.0 26
297.07449 30.0 30
297.09888 77.0 77
297.108 201.0 201
297.12326 75.0 75
297.8786 33.0 33
298.0733 50.0 50
298.086 100.0 100
298.1189 29.0 29
299.03528 33.0 33
299.05151 32.0 32
299.07321 30.0 30
299.09177 222.0 222
299.12167 57.0 57
300.08447 101.0 101
300.09857 259.0 259
300.12097 27.0 27
300.14035 33.0 33
301.06363 113.0 113
301.07431 134.0 134
301.10455 81.0 81
302.07449 57.0 57
302.12408 71.0 71
303.08972 38.0 38
303.11612 115.0 115
304.12744 30.0 30
305.10992 77.0 77
305.1362 36.0 36
306.12344 63.0 63
306.13303 33.0 33
306.15009 35.0 35
307.07083 38.0 38
307.09854 169.0 169
307.11679 118.0 118
307.13489 570.0 569
307.15939 26.0 26
307.84335 32.0 32
308.06799 48.0 48
308.10245 339.0 339
308.12991 42.0 42
308.14838 62.0 62
308.17386 27.0 27
309.0788 32.0 32
309.11243 121.0 121
309.13275 41.0 41
309.14801 57.0 57
310.08673 29.0 29
310.11115 80.0 80
310.12735 80.0 80
310.16959 35.0 35
311.06747 30.0 30
311.09326 30.0 30
311.11182 35.0 35
311.12567 56.0 56
311.13498 92.0 92
312.09653 35.0 35
312.10651 39.0 39
312.14133 87.0 87
313.1192 54.0 54
313.1297 65.0 65
313.72958 30.0 30
314.09555 38.0 38
314.11414 148.0 148
315.12903 100.0 100
315.34131 30.0 30
316.07568 35.0 35
316.09711 151.0 151
316.1228 45.0 45
317.05835 26.0 26
317.08728 35.0 35
317.10947 29.0 29
318.10159 45.0 45
321.10876 57.0 57
321.14523 26.0 26
322.10779 27.0 27
322.15775 216.0 216
323.09521 48.0 48
323.1214 516.0 515
323.13519 406.0 406
323.14716 112.0 112
323.16913 29.0 29
324.09708 101.0 101
324.13403 323.0 323
324.36929 38.0 38
325.07346 26.0 26
325.11041 33.0 33
325.14246 75.0 75
325.16528 36.0 36
326.10742 29.0 29
326.151 44.0 44
327.08008 30.0 30
327.09143 26.0 26
327.11426 27.0 27
327.12866 48.0 48
328.1702 32.0 32
329.08438 27.0 27
329.11499 35.0 35
329.14441 30.0 30
330.6557 42.0 42
337.14853 44.0 44
338.10172 30.0 30
338.1297 30.0 30
338.14371 89.0 89
338.15714 172.0 172
339.1088 30.0 30
339.12595 241.0 241
339.1636 36.0 36
340.13589 54.0 54
340.91284 26.0 26
341.14313 30.0 30
342.13785 29.0 29
343.18686 26.0 26
346.14001 27.0 27
352.17477 36.0 36
353.17358 57.0 57
354.15479 53.0 53
355.11261 29.0 29
355.14575 80.0 80
369.17209 30.0 30
399.9743 26.0 26
//
