MassBank Record: MSBNK-Washington_State_Univ-BML00117
ACCESSION: MSBNK-Washington_State_Univ-BML00117
RECORD_TITLE: Pinocembrine; 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 1.071
CH$NAME: Pinocembrine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C15H12O4
CH$EXACT_MASS: 256.073559
CH$SMILES: C1[C@@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC=CC=C3
CH$IUPAC: InChI=1S/C15H12O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-7,13,16-17H,8H2/t13-/m1/s1
CH$LINK: CAS
68745-38-0
CH$LINK: CHEMSPIDER
580917
CH$LINK: PUBCHEM
CID:667544
CH$LINK: INCHIKEY
URFCJEUYXNAHFI-CYBMUJFWSA-N
CH$LINK: COMPTOX
DTXSID30349853
AC$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 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$CHROMATOGRAPHY: RETENTION_TIME 7.842
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid
MS$FOCUSED_ION: BASE_PEAK 153
MS$FOCUSED_ION: PRECURSOR_M/Z 257.0809
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0udi-0910000000-808eaab928eb3fcedfea
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
103.0521 161 174
131.0478 433 468
131.0802 26 28
131.9914 21 23
147.081 67 72
151.0438 45 49
153.0184 925 999
153.057 20 22
154.0171 29 31
178.9884 26 28
215.072 25 27
229.0518 20 22
239.05 28 30
257.0807 184 199
//