MassBank Record: MSBNK-Washington_State_Univ-BML00504
ACCESSION: MSBNK-Washington_State_Univ-BML00504
RECORD_TITLE: Rauwolscine; LC-ESI-QTOF; MS2; CE 20 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 0.451
CH$NAME: Rauwolscine
CH$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+/m1/s1
CH$LINK: CAS
131-03-3
CH$LINK: CHEMSPIDER
558737
CH$LINK: PUBCHEM
CID:643606
CH$LINK: INCHIKEY
BLGXFZZNTVWLAY-DIRVCLHFSA-N
CH$LINK: COMPTOX
DTXSID2045608
AC$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 20 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$CHROMATOGRAPHY: RETENTION_TIME 3.317
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid
MS$FOCUSED_ION: BASE_PEAK 353
MS$FOCUSED_ION: PRECURSOR_M/Z 353.1870
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0udi-0229000000-95201c003829c3584096
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
109.2609 36 15
133.0254 25 10
135.0372 55 23
144.0833 21 9
146.6551 27 11
152.0541 32 13
154.0674 24 10
168.0704 34 14
169.0752 99 42
178.0783 55 23
181.0796 31 13
183.1009 29 12
191.0563 421 177
191.091 31 13
208.5752 36 15
212.2675 22 9
221.092 27 11
221.1067 27 11
238.6013 40 17
275.1588 29 12
276.5655 40 17
277.1739 95 40
292.8954 45 19
293.1668 604 254
293.2197 41 17
293.6893 25 10
303.147 333 140
303.1718 35 15
303.1905 27 11
319.1445 27 11
321.1596 695 292
321.2297 29 12
321.3305 24 10
330.15 25 10
353.1852 2380 999
//