MassBank Record: MSBNK-RIKEN-PR020157
ACCESSION: MSBNK-RIKEN-PR020157
RECORD_TITLE: Gibberellin A20; LC-ESI-QQ; MS2; CE:30.0 eV; [M-H]-
DATE: 2016.01.19 (Created 2007.08.31, modified 2011.05.06)
AUTHORS: Kojima M, Sakakibara H, Plant Science Center, RIKEN.
LICENSE: CC BY-SA
CH$NAME: Gibberellin A20
CH$NAME: Gibberellin 20
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C19H24O5
CH$EXACT_MASS: 332.16237
CH$SMILES: OC(=O)C(C321)C([H])(C(C)54)C(CCC5)(OC(=O)4)C([H])(CCC(O)(C(=C)C3)C2)1
CH$IUPAC: InChI=1S/C19H24O5/c1-10-8-17-9-18(10,23)7-4-11(17)19-6-3-5-16(2,15(22)24-19)13(19)12(17)14(20)21/h11-13,23H,1,3-9H2,2H3,(H,20,21)/t11-,12-,13-,16-,17+,18+,19-/m1/s1
CH$LINK: CHEBI
27742
CH$LINK: KEGG
C02035
CH$LINK: PUBCHEM
SID:5128 CID:439635
CH$LINK: INCHIKEY
OXFPYCSNYOFUCH-KQBHUUJHSA-N
AC$INSTRUMENT: UPLC Waters, Quattro Ultima Pt Micromass
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30.0 eV
AC$MASS_SPECTROMETRY: DATAFORMAT Centroid
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 565 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 400 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE LOW-ENERGY CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: SCANNING 0.2 sec/scan (m/z=50-500)
AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 140 C
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE 3.1 kV
AC$CHROMATOGRAPHY: COLUMN_NAME ACQUITY UPLC BEH C18 2.1 by 50 mm (Waters, Milford, MA, USA)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0.1/99.9 at 0 min, 9.0/91.0 at 2 min, 12.5/87.5 at 7 min, 30/70 at 10 min, 50/50 at 12 min, 50/50 at 13 min, 99.9/0.1 at 15 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.25 ml/min
AC$CHROMATOGRAPHY: RETENTION_TIME 7.52 min
AC$CHROMATOGRAPHY: SAMPLING_CONE 53 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN(0.05% HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B HCOOH(0.05% CH3CN)
MS$FOCUSED_ION: FULL_SCAN_FRAGMENT_ION_PEAK 332
MS$FOCUSED_ION: PRECURSOR_M/Z 331
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE MassLynx 4.0
PK$SPLASH: splash10-0002-6987000000-1fd9891f42f390f0066b
PK$NUM_PEAK: 140
PK$PEAK: m/z int. rel.int.
52.472 2059 55
53.916 354.9 10
54.975 1329 36
56.168 799.4 21
61.801 2658 71
62.627 1430 38
63.403 904.2 24
70.559 1736 47
71.541 2585 69
72.244 410.1 11
75.752 373.8 10
77.245 917.5 25
83.400 19660 528
86.073 1604 43
89.503 562.1 15
93.712 1998 54
94.273 1225 33
95.243 1310 35
96.027 801.9 22
98.619 24950 670
100.516 516.0 14
103.460 696.9 19
110.120 1743 47
110.681 394.1 11
111.242 920.9 25
112.662 1326 36
114.734 535.9 14
117.989 803.3 22
119.093 11140 299
123.065 1318 35
126.872 972.2 26
127.433 3704 99
131.917 611.0 16
132.618 644.7 17
133.529 651.2 17
137.278 486.1 13
142.496 2821 76
143.197 486.8 13
147.189 37210 999
151.102 2147 58
151.865 4482 120
155.697 1137 31
157.135 437.8 12
161.617 810.9 22
166.814 803.4 22
167.568 418.0 11
171.559 2299 62
173.169 7237 194
174.359 948.7 25
175.187 717.8 19
176.054 1216 33
176.807 515.2 14
184.249 2031 55
190.196 1454 39
191.158 3889 104
192.698 945.3 25
200.472 2336 63
201.446 415.9 11
207.451 393.8 11
208.933 535.1 14
209.694 469.8 13
211.013 568.6 15
211.871 1536 41
216.698 463.6 12
219.310 977.4 26
220.145 984.9 26
220.976 550.1 15
222.143 848.3 23
222.994 638.7 17
223.764 475.3 13
224.678 16360 439
228.001 392.7 11
228.660 1215 33
230.332 1240 33
231.318 2212 59
232.018 472.6 13
232.577 960.8 26
239.222 829.8 22
239.991 3754 101
240.913 1471 39
241.872 389.8 10
247.858 2380 64
248.943 1268 34
249.852 727.7 20
256.000 720.5 19
257.055 1603 43
258.470 895.4 24
259.968 2509 67
267.752 511.2 14
268.591 5326 143
269.430 426.5 11
275.965 1927 52
276.841 1234 33
278.042 796.1 21
279.259 594.9 16
286.549 20500 550
287.778 4472 120
288.796 748.2 20
296.012 2027 54
296.625 3948 106
297.521 1839 49
300.432 396.9 11
306.061 3447 93
306.854 1912 51
307.727 2082 56
315.217 632.0 17
315.797 5288 142
316.476 2411 65
321.228 604.6 16
324.459 1345 36
325.282 4830 130
326.385 1520 41
330.803 8856 238
332.119 366.5 10
334.524 3428 92
335.625 3724 100
336.324 1111 30
337.233 490.9 13
340.587 701.4 19
344.130 4261 114
344.850 5425 146
345.758 550.8 15
353.865 3486 94
354.701 4014 108
355.820 677.9 18
360.829 697.3 19
363.029 1159 31
363.858 4344 117
364.705 4044 109
370.752 377.5 10
372.469 1821 49
373.361 2050 55
379.939 517.5 14
381.118 705.2 19
382.509 2106 57
383.703 1756 47
384.896 1387 37
390.976 506.1 14
392.088 1954 52
393.206 1130 30
//