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
//