ACCESSION: MSBNK-BAFG-CSL23111012828
RECORD_TITLE: Trimethoprim; LC-ESI-QTOF; MS2; 40 V
DATE: 2023.11.10
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541

CH$NAME: Trimethoprim
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C₁₄H₁₈N₄O₃
CH$EXACT_MASS: 290.1379
CH$SMILES: COC1=CC(=CC(=C1OC)OC)CC2=CN=C(N=C2N)N
CH$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)
CH$LINK: CAS 738-70-5
CH$LINK: INCHIKEY IEDVJHCEMCRBQM-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 5.112 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 291.1452
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-03gi-0290000000-d9e8516419f420c4cb3f
PK$NUM_PEAK: 61
PK$PEAK: m/z int. rel.int.
  68.037 2 10
  81.0448 21.4 108
  109.0511 3.2 16
  110.0592 60.8 308
  111.0664 15 76
  120.0575 3 15
  123.0669 117.9 598
  124.0747 9.5 48
  137.0599 6.1 30
  146.0691 2.5 12
  148.0525 2.3 11
  149.0751 6.8 34
  151.0397 8.9 45
  161.0824 7 35
  162.0904 3.6 18
  165.0546 2.9 14
  170.0639 3.4 17
  173.0795 3.4 17
  174.066 12.8 64
  181.0864 7.6 38
  185.0823 3.3 16
  186.0553 2.4 12
  187.0985 26.6 135
  188.0953 2.4 12
  190.0848 4.3 21
  191.0935 9 45
  199.0986 5.7 28
  200.1052 6.9 35
  201.0768 3.2 16
  201.1145 45.6 231
  202.0494 2 10
  202.1228 14.2 72
  203.0927 4.1 20
  213.1148 2.5 12
  214.0859 2.6 13
  215.0942 12.2 61
  216.0755 2.8 14
  216.0994 7.1 36
  217.0658 2.5 12
  217.1095 6.7 34
  219.0774 3.4 17
  228.0982 2.1 10
  229.1096 83 421
  230.1171 155.7 790
  231.0887 8.5 43
  232.0963 35.3 179
  233.1039 58 294
  242.0554 2.7 13
  243.0899 2.5 12
  244.0745 6.4 32
  245.1043 53.7 272
  246.1114 9.5 48
  247.1198 23.9 121
  257.1049 122.2 620
  258.1115 7.9 40
  259.0839 18.8 95
  259.1152 4.8 24
  261.0994 196.8 999
  275.1154 140.8 714
  276.1219 2.9 14
  291.1463 31 157
//