MassBank Record: MSBNK-Washington_State_Univ-BML00367
ACCESSION: MSBNK-Washington_State_Univ-BML00367
RECORD_TITLE: Eserine; 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 0.438
CH$NAME: Eserine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C15H21N3O2
CH$EXACT_MASS: 275.163377
CH$SMILES: CC12CCN(C1N(C3=C2C=C(C=C3)OC(=O)NC)C)C
CH$IUPAC: InChI=1S/C15H21N3O2/c1-15-7-8-17(3)13(15)18(4)12-6-5-10(9-11(12)15)20-14(19)16-2/h5-6,9,13H,7-8H2,1-4H3,(H,16,19)
CH$LINK: CAS
57-47-6
CH$LINK: CHEMSPIDER
4646
CH$LINK: PUBCHEM
CID:4811
CH$LINK: INCHIKEY
PIJVFDBKTWXHHD-UHFFFAOYSA-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 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 3.215
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid
MS$FOCUSED_ION: BASE_PEAK 147
MS$FOCUSED_ION: PRECURSOR_M/Z 276.1707
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-01ot-0900000000-5c95c274f9d6badc5e94
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
117.0559 20 18
119.0744 36 32
121.0663 80 71
131.0518 27 24
134.094 80 71
146.0592 258 229
147.0672 1124 999
147.0983 38 34
154.0618 34 30
160.0734 145 129
160.1105 27 24
161.0823 352 313
161.0938 57 51
162.0913 383 340
172.0773 26 23
173.0831 139 124
174.0875 44 39
176.1017 41 36
//