MassBank Record: MSBNK-Washington_State_Univ-BML00597
ACCESSION: MSBNK-Washington_State_Univ-BML00597
RECORD_TITLE: Corynanthine; 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 0.566
CH$NAME: Corynanthine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C21H26N2O3
CH$EXACT_MASS: 354.194343
CH$SMILES: COC(=O)[C@@H]1[C@H](CC[C@@H]2[C@@H]1C[C@H]3C4=C(CCN3C2)C5=CC=CC=C5N4)O
CH$IUPAC: InChI=1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3/t12-,15-,17-,18-,19-/m0/s1
CH$LINK: CAS
483-10-3
CH$LINK: CHEMSPIDER
83744
CH$LINK: PUBCHEM
CID:92766
CH$LINK: INCHIKEY
BLGXFZZNTVWLAY-DKJBZYCGSA-N
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 NEGATIVE
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 4.181
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid
MS$FOCUSED_ION: BASE_PEAK 169
MS$FOCUSED_ION: PRECURSOR_M/Z 353.1870
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0lkc-0972000000-a4ff1088d58f8f8a9251
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
122.0595 29 93
141.0409 30 97
142.063 30 97
143.0785 62 200
146.0615 24 77
148.079 32 103
149.65 31 100
155.0661 46 148
156.0799 246 793
156.1059 22 71
163.6814 21 68
167.0621 46 148
168.0915 20 64
169.0774 310 999
175.6906 29 93
178.0932 23 74
181.0871 50 161
182.0575 25 81
183.0932 60 193
197.1065 36 116
206.0888 23 74
208.087 30 97
210.0916 27 87
218.3624 40 129
221.1059 29 93
233.1093 31 100
234.1339 33 106
236.115 51 164
260.1032 34 110
265.1369 30 97
268.8194 26 84
271.5025 29 93
273.1435 76 245
275.1182 64 206
277.1333 20 64
285.1336 37 119
286.2052 69 222
291.1414 29 93
293.1619 233 751
293.2031 28 90
303.1415 68 219
321.1595 147 474
353.1911 120 387
//