MassBank Record: MSBNK-Univ_Connecticut-CO000389
ACCESSION: MSBNK-Univ_Connecticut-CO000389
RECORD_TITLE: Reserpine; LC-ESI-QTOF; MS2; CE:40 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 40 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_M/Z 609.28132
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0002-0928000000-626886d83d9209b38581
PK$NUM_PEAK: 61
PK$PEAK: m/z int. rel.int.
131.0734 123.272 12
139.0755 186.89 19
144.0817 108.384 11
148.0763 198.628 20
152.0464 180.793 18
159.0679 196.951 20
160.0755 335.671 34
162.0923 201.829 20
167.0697 335.976 34
174.092 6112.805 611
176.1058 172.713 17
186.091 178.862 18
188.1066 282.114 28
192.102 849.085 85
195.0654 10000 999
196.0705 302.642 30
197.0764 223.12 22
200.1068 308.283 31
204.1023 310.823 31
214.1062 128.404 13
215.1193 193.598 19
224.1274 546.748 55
227.1184 510.163 51
228.1205 366.108 37
229.1261 185.976 19
236.1277 1503.049 150
238.1219 202.134 20
250.1194 130.081 13
251.1192 139.329 14
252.1242 226.169 23
253.1296 177.185 18
264.1212 116.972 12
265.1313 389.075 39
266.1372 330.183 33
267.1387 253.811 25
276.1359 201.067 20
288.1384 172.358 17
290.1313 175.152 17
304.1333 259.248 26
305.1654 115.295 12
322.1454 161.687 16
333.1567 207.927 21
336.1623 480.539 48
337.1871 101.372 10
348.1545 298.171 30
350.1563 116.565 12
363.1696 580.793 58
364.1734 729.167 73
365.1831 2529.98 253
366.1824 158.791 16
367.1902 104.37 10
368.1753 322.256 32
380.1881 106.047 11
382.1789 157.622 16
394.1902 110.417 11
395.1962 1907.012 191
396.2005 3162.602 316
397.2057 6341.463 634
434.1763 123.374 12
436.1968 102.744 10
448.1994 1389.228 139
//