ACCESSION: MSBNK-Washington_State_Univ-BML00189
RECORD_TITLE: Reserpine; LC-ESI-QTOF; MS2; CE 40 ev; [M+H]+
DATE: 2016.01.19 (Created 2012.10.26)
AUTHORS: Cuthbertson DJ, Johnson SR, Lange BM, Institute of Biological Chemistry, Washington State University
LICENSE: CC BY-SA
COMMENT: relative retention time with respect to 9-anthracene Carboxylic Acid is 1.021

CH$NAME: Reserpine
CH$NAME: 3,8-dimethoxy-4-(methoxycarbonyl)-1,2,3,4,5,11,14,14a,4a,5a-decahydrobenzo[3,4 -g]indolo[2,3-a]quinolizin-2-yl 3,4,5-trimethoxybenzoate
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₃₃H₄₀N₂O₉
CH$EXACT_MASS: 608.273381
CH$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: CAS 50-55-5
CH$LINK: CHEMSPIDER 5566
CH$LINK: PUBCHEM CID:5770
CH$LINK: INCHIKEY QEVHRUUCFGRFIF-MDEJGZGSSA-N
CH$LINK: COMPTOX DTXSID7021237

AC$INSTRUMENT: Agilent 1200 RRLC; Agilent 6520 QTOF
AC$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: COLLISION_GAS N2
AC$MASS_SPECTROMETRY: SCANNING m/z 100-1000
AC$CHROMATOGRAPHY: COLUMN_NAME Agilent C8 Cartridge Column 2.1X30mm 3.5 micron (guard); Agilent SB-Aq 2.1x50mm 1.8 micron (analytical)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 60 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT linear from 98A/2B at 0 min to 2A/98B at 13 min, hold 6 min at 2A/98B, reequilibration 98A/2B (5 min)
AC$CHROMATOGRAPHY: FLOW_RATE 0.6 ml/min
AC$CHROMATOGRAPHY: RETENTION_TIME 7.531
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 195
MS$FOCUSED_ION: PRECURSOR_M/Z 609.2807
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-006t-0911000000-e1c8f66409449619638c
PK$NUM_PEAK: 156
PK$PEAK: m/z int. rel.int.
  101.0572 33 9
  102.0567 47 12
  104.9897 28 7
  105.0307 25 7
  106.0631 38 10
  108.0561 30 8
  109.0688 36 9
  111.0425 163 43
  111.0808 46 12
  112.0821 56 15
  115.0519 30 8
  117.0662 41 11
  118.0676 69 18
  120.0747 47 12
  121.0522 25 7
  121.0668 20 5
  122.0341 55 14
  122.0678 33 9
  122.08 24 6
  124.0498 36 9
  129.0565 21 5
  130.0637 76 20
  131.0718 59 15
  132.082 47 12
  135.0427 28 7
  137.0594 35 9
  137.0901 26 7
  139.0736 149 39
  142.0595 33 9
  143.0455 47 12
  143.072 93 24
  144.0766 28 7
  146.1011 22 6
  147.0859 25 7
  148.0676 69 18
  148.0795 107 28
  152.0436 72 19
  158.0605 21 5
  159.0666 194 51
  160.0787 85 22
  161.0752 23 6
  161.089 36 9
  167.0697 93 24
  169.0864 23 6
  172.0711 70 18
  173.0776 25 7
  174.089 3284 857
  174.1262 124 32
  174.1533 55 14
  174.2097 38 10
  174.3616 21 5
  174.4137 28 7
  174.5418 26 7
  174.6068 22 6
  174.7998 22 6
  175.0767 37 10
  176.111 45 12
  178.0842 139 36
  179.0636 37 10
  185.0793 28 7
  186.0858 46 12
  188.1051 187 49
  189.0788 39 10
  189.0968 20 5
  190.0882 37 10
  192.1024 444 116
  192.1479 22 6
  195.0639 3826 999
  195.1101 68 18
  195.1604 21 5
  195.1945 44 11
  195.236 31 8
  195.3141 31 8
  195.3684 46 12
  195.4552 23 6
  195.4748 21 5
  195.5112 23 6
  195.5426 36 9
  195.5929 30 8
  195.6166 20 5
  196.0733 48 13
  198.0829 39 10
  199.0987 44 11
  200.1039 172 45
  200.118 23 6
  204.0827 20 5
  204.1042 93 24
  210.0874 58 15
  212.1121 72 19
  214.1055 27 7
  214.1201 37 10
  215.1166 89 23
  216.118 37 10
  216.9319 22 6
  222.1159 33 9
  223.0967 22 6
  224.118 63 16
  224.127 176 46
  226.1271 47 12
  227.114 40 10
  229.1368 54 14
  235.0949 20 5
  236.1286 312 81
  236.1734 28 7
  237.1146 62 16
  238.1177 25 7
  247.0989 42 11
  250.1266 21 5
  251.1251 79 21
  255.1176 29 8
  263.1031 21 5
  264.1202 66 17
  274.1272 50 13
  276.1419 60 16
  276.4838 23 6
  278.1168 22 6
  281.1512 27 7
  288.143 91 24
  289.1386 33 9
  290.1105 52 14
  291.1517 24 6
  293.1548 31 8
  302.1061 28 7
  304.1421 29 8
  305.1672 75 20
  309.1298 31 8
  322.1421 48 13
  333.1608 47 12
  336.1576 156 41
  337.1888 31 8
  347.1739 30 8
  348.1596 45 12
  351.1634 22 6
  352.1809 25 7
  365.1813 373 97
  366.1272 37 10
  366.161 37 10
  366.208 24 6
  368.1533 69 18
  368.1903 75 20
  369.1793 48 13
  381.1828 41 11
  382.1796 45 12
  382.2013 38 10
  395.176 34 9
  397.2123 559 146
  402.1502 25 7
  403.6421 23 6
  413.2145 33 9
  434.176 70 18
  436.1889 26 7
  436.2115 33 9
  448.2017 366 96
  516.1788 22 6
  577.2514 90 23
  609.2797 118 31
//