MassBank Record: MSBNK-Univ_Connecticut-CO000390
ACCESSION: MSBNK-Univ_Connecticut-CO000390
RECORD_TITLE: Reserpine; LC-ESI-QTOF; MS2; CE:50 eV; [M+H]+
DATE: 2016.01.19 (Created 2008.07.15, modified 2012.11.20)
AUTHORS: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
LICENSE: CC BY-SA
PUBLICATION: Mass Spectral Metabonomics beyond Elemental Formula: Chemical Database Querying by Matching Experimental with Computational Fragmentation Spectra, http://pubs.acs.org/doi/abs/10.1021/ac800548g
CH$NAME: Reserpine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C33H40N2O9
CH$EXACT_MASS: 608.27338
CH$SMILES: CO[C@H]1[C@@H](C[C@@H]2CN3CCC4=C([C@H]3C[C@@H]2[C@@H]1C(=O)OC)NC5=C4C=CC(=C5)OC)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC
CH$IUPAC: InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3/t18-,22+,24-,27-,28+,31+/m1/s1
CH$LINK: PUBCHEM
CID:5770
CH$LINK: INCHIKEY
QEVHRUUCFGRFIF-MDEJGZGSSA-N
CH$LINK: COMPTOX
DTXSID7021237
AC$INSTRUMENT: Micromass Q-TOF II
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_M/Z 609.28132
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-006t-0944000000-80c745fc7d4619349f51
PK$NUM_PEAK: 116
PK$PEAK: m/z int. rel.int.
79.0542 163.659 16
91.0529 114.573 11
97.0655 218.902 22
109.064 160.793 16
111.0453 180.488 18
117.0641 114.573 11
118.0632 123.11 12
120.0816 146.89 15
122.0378 200.976 20
124.0527 243.902 24
130.0657 144.939 14
131.0723 417.012 42
132.0814 229.024 23
139.0752 489.695 49
143.0722 417.134 42
144.0791 316.585 32
145.0576 101.646 10
147.0748 155.488 16
148.0767 320.915 32
149.0642 106.829 11
152.0467 744.512 74
158.063 108.537 11
159.0687 1125.61 112
160.077 496.707 50
161.0844 238.72 24
162.0919 147.561 15
167.0694 1059.146 106
169.0834 103.659 10
172.0788 215.244 22
173.0828 189.024 19
174.0917 7628.049 762
175.0813 137.256 14
176.1059 141.037 14
184.072 136.159 14
185.0824 273.049 27
186.0905 367.927 37
187.0969 188.659 19
188.1052 368.049 37
192.1004 632.317 63
195.0651 10000 999
196.0683 430.976 43
197.0739 217.683 22
198.0924 147.012 15
199.0945 209.146 21
200.1053 414.695 41
204.1013 335.915 34
210.0919 163.659 16
212.1024 189.878 19
213.1059 140.854 14
214.1117 171.768 17
215.116 163.72 16
223.0939 149.573 15
224.1121 374.268 37
226.1118 125.549 13
227.1166 1125.61 112
228.1207 723.171 72
229.123 390.366 39
235.1007 119.207 12
236.1234 776.829 78
237.1075 210.244 21
238.1177 279.695 28
239.1241 100.549 10
247.1011 125.549 13
248.1045 198.11 20
250.1094 276.28 28
251.1183 525.244 52
252.1207 479.695 48
253.1276 412.378 41
254.1325 136.829 14
260.1067 159.878 16
261.1122 127.927 13
262.1208 243.293 24
263.1199 127.134 13
264.1248 347.927 35
265.1308 693.902 69
266.1356 712.195 71
267.1398 322.439 32
273.1139 107.744 11
274.1177 234.268 23
275.1204 173.049 17
276.1322 465.976 47
277.132 206.524 21
278.1391 119.817 12
288.1323 193.171 19
289.1286 425.122 42
290.1333 386.829 39
291.1434 392.866 39
292.1427 135.793 14
303.1414 105.854 11
304.1428 202.927 20
305.1544 284.695 28
306.1576 283.902 28
307.1165 124.817 12
308.1525 103.232 10
321.1449 116.585 12
322.1501 159.451 16
333.1577 272.012 27
336.1632 244.451 24
337.1769 111.646 11
348.1489 294.329 29
349.1548 395.915 40
350.1576 448.232 45
363.1704 906.098 91
364.1762 1087.195 109
365.1789 2242.683 224
366.1912 214.695 21
367.1901 169.451 17
380.1768 147.439 15
381.1803 230.854 23
382.1871 188.598 19
393.1868 197.744 20
394.1817 260.488 26
395.1942 1323.78 132
396.2004 1456.707 146
397.2043 2169.512 217
448.1972 111.646 11
//