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MassBank Record: BML00496

Rauwolscine; LC-ESI-QTOF; MS2; CE 10 ev; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: BML00496
RECORD_TITLE: Rauwolscine; LC-ESI-QTOF; MS2; CE 10 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 ev
AC$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$SPLASH: splash10-0udi-0109000000-1304d48fb36990dab182
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  126.0999 22 7
  156.0791 39 13
  178.0322 34 11
  179.02 21 7
  191.0553 308 103
  191.0981 21 7
  197.9346 29 10
  215.0469 27 9
  227.6573 26 9
  277.3046 22 7
  293.1683 62 21
  303.1383 39 13
  321.1723 83 28
  321.211 22 7
  352.0821 103 35
  353.0875 112 38
  353.1866 2981 999
//

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