MassBank Record: MSBNK-Washington_State_Univ-BML00189
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
//