ACCESSION: MSBNK-ACES_SU-AS000142
RECORD_TITLE: Trimethoprim; LC-APCI-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-APCI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION APCI
AC$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 9.587800
AC$CHROMATOGRAPHY: UOA_RTI 285.2600
AC$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$FOCUSED_ION: BASE_PEAK 123.04416
MS$FOCUSED_ION: PRECURSOR_M/Z 291.1452
MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE MS-DIAL

PK$SPLASH: splash10-0006-0290000000-d8b5ab832b267e6a8fd7
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  81.04478 10530304 58
  110.0589 3485932 19
  111.06693 3512244 19
  123.04424 2172731 12
  123.06676 33533440 183
  124.0744 1315234 7
  137.05913 1206174 7
  149.07146 1385001 8
  151.03896 2168456 12
  174.06667 2282238 12
  187.09813 4022406 22
  191.09319 1453381 8
  199.09827 1089745 6
  201.11429 5578176 31
  215.09349 1187418 6
  229.10896 9265664 51
  230.11615 3920840 21
  231.08754 1208270 7
  232.09642 3576563 20
  233.10332 7027832 38
  245.10326 7157949 39
  247.08289 2613067 14
  247.11833 1186944 6
  257.10388 9540352 52
  259.08316 2228435 12
  261.09897 10718720 59
  275.11349 6042892 33
  291.14627 182682880 999
//