MassBank Record: MSBNK-Washington_State_Univ-BML82486
ACCESSION: MSBNK-Washington_State_Univ-BML82486
RECORD_TITLE: Triptolide; LC-ESI-QTOF; MS; NEGATIVE
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 0.842
CH$NAME: Triptolide
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C20H24O6
CH$EXACT_MASS: 360.157288
CH$SMILES: CC(C)[C@@]12[C@@H](O1)[C@H]3[C@@]4(O3)[C@]5(CCC6=C([C@@H]5C[C@H]7[C@]4([C@@H]2O)O7)COC6=O)C
CH$IUPAC: InChI=1S/C20H24O6/c1-8(2)18-13(25-18)14-20(26-14)17(3)5-4-9-10(7-23-15(9)21)11(17)6-12-19(20,24-12)16(18)22/h8,11-14,16,22H,4-7H2,1-3H3/t11-,12-,13-,14-,16+,17-,18-,19+,20+/m0/s1
CH$LINK: CAS
38748-32-2
CH$LINK: CHEMSPIDER
97099
CH$LINK: PUBCHEM
CID:107985
CH$LINK: INCHIKEY
DFBIRQPKNDILPW-CIVMWXNOSA-N
CH$LINK: COMPTOX
DTXSID5041144
AC$INSTRUMENT: Agilent 1200 RRLC; Agilent 6520 QTOF
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$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$CHROMATOGRAPHY: RETENTION_TIME 6.850
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid
PK$SPLASH: splash10-066r-0005900000-f1325a0163e71165620e
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
359.150012 153563 580
419.171139 264319 999
//
system version 2.2.7-hotfix1