MassBank Record: MSBNK-ACES_SU-AS000271
ACCESSION: MSBNK-ACES_SU-AS000271
RECORD_TITLE: Trimethoprim; LC-ESI-QFT; MS2; CE: Ramp 20%-70% (nominal); R=30000; [M-H]-
DATE: 2022.08.15
AUTHORS: ACESx, Jonathan W. Martin Group
LICENSE: CC BY
COPYRIGHT: Stockholm University, ACESx, Jonathan W. Martin Group (C) 2022
COMMENT: CONFIDENCE Standard Compound (Level 1)
CH$NAME: Trimethoprim
CH$NAME: 5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine
CH$COMPOUND_CLASS: Drugs; Antiinfective Agents; Amines; Aminopyridines; Cytochrome P-450 Enzyme Inhibitors; Cytochrome P-450 CYP2C8 Inhibitors
CH$FORMULA: C14H18N4O3
CH$EXACT_MASS: 290.1379
CH$SMILES: N=1C=C(C(=NC1N)N)CC2=CC(OC)=C(OC)C(OC)=C2
CH$IUPAC: InChI=1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18)
AC$INSTRUMENT: QExactive Orbitrap HF-X (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 20%-70% (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 30000
AC$CHROMATOGRAPHY: COLUMN_NAME Waters; Acquity UPLC BEH C18, 2.1 x 100 mm, 1.7 um, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 98/2 at 4.2 min, 0/100 at 22 min, 0/100 at 25 min, 98/2 at 25.1 min, 98/2 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.45mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.585800
AC$CHROMATOGRAPHY: UOA_RTI 246.0600
AC$CHROMATOGRAPHY: SOLVENT A 1 mM ammonium fluoride in water
AC$CHROMATOGRAPHY: SOLVENT B MeOH
AC$CHROMATOGRAPHY: COMMENT Coupled to online-solid-phase-extraction with Oasis® HLB (80 Å, 15 um, 2.1 x 20 mm, Waters) with a flow gradient of 98/2 at 0 min, 98/2 at 2.2 min, 0/0 at 4.2 min, 98/5 at 25.1 min, 98/2 at 30 with a flow rate of 0.5 mL/min
MS$FOCUSED_ION: BASE_PEAK 289.13138
MS$FOCUSED_ION: PRECURSOR_M/Z 289.1310
MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE MS-DIAL
PK$SPLASH: splash10-000i-0090000000-1d6ba730acab26a48492
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
198.0545 1515256 62
199.06291 247502 10
201.03027 1314865 53
202.03915 637556 26
212.93541 249208 10
215.0558 273402 11
217.06119 830506 34
226.04926 1285444 52
227.05772 10886400 442
243.05194 3347530 136
244.06027 687986 28
247.1091 344801 14
259.08362 1241348 50
274.10693 6203867 252
289.13138 24598528 999
//
system version 2.2.6-SNAPSHOT