ACCESSION: MSBNK-BAFG-CSL23111012830
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$SPLASH: splash10-03nc-0390000000-81d1b37b6d084a603e4a
PK$NUM_PEAK: 95
PK$PEAK: m/z int. rel.int.
  68.0375 2.6 27
  81.0452 15.7 167
  83.0478 2 21
  91.0544 1.2 12
  106.0399 1.2 12
  109.0505 1.7 18
  110.0595 31.8 340
  111.0671 7 74
  115.054 1.5 16
  120.0553 1.8 19
  123.0426 1.1 11
  123.0672 77.2 825
  124.075 4.4 47
  131.0603 1.4 14
  135.0665 2.3 24
  137.0591 4.5 48
  142.0649 1.5 16
  143.0632 1 10
  144.0552 1 10
  145.0754 1.7 18
  146.0706 3.6 38
  147.0573 2.1 22
  148.0527 1 10
  148.0754 1.8 19
  149.0245 1 10
  149.0744 5.6 59
  151.0406 4.4 47
  156.0444 1.4 14
  157.077 1.6 17
  158.0631 1.1 11
  159.0913 1.7 18
  161.0834 7.7 82
  162.0912 3.8 40
  163.0942 0.9 9
  165.0574 1.1 11
  170.0691 3.8 40
  171.0625 1 10
  173.0786 2.4 25
  174.0657 9.2 98
  175.0625 1.8 19
  175.0992 2.8 29
  176.0654 1.2 12
  181.0875 5.4 57
  184.0881 2.9 31
  185.0851 3 32
  186.0573 2.1 22
  186.092 1.9 20
  187.098 15.3 163
  189.0749 2.4 25
  190.0863 3.6 38
  191.0937 4.5 48
  197.0823 1.2 12
  198.0662 1.8 19
  199.0993 3.8 40
  200.0809 1.7 18
  200.1059 2.9 31
  201.0809 2.5 26
  201.1151 21 224
  202.049 1 10
  202.1233 6.6 70
  203.0948 3.1 33
  205.1069 1 10
  211.1008 1.2 12
  212.0854 1.3 13
  213.0811 2.5 26
  213.1116 1.3 13
  214.0843 2.1 22
  215.0936 6.9 73
  216.1011 3 32
  217.0636 2.2 23
  217.1145 2.7 28
  219.0785 1.3 13
  227.0949 1.4 14
  228.1008 1.4 14
  229.1095 38.9 416
  230.1178 81.6 872
  231.0884 11.8 126
  232.0962 18.2 194
  233.1045 26.5 283
  242.0841 1 10
  243.0879 1.5 16
  244.0721 2.2 23
  245.1048 22.6 241
  246.1117 9.1 97
  247.12 13.7 146
  255.0893 1.6 17
  257.1049 49 524
  258.1133 12.6 134
  259.085 9.1 97
  259.1209 2.5 26
  260.134 1.5 16
  261.1 93.4 999
  275.116 67 716
  276.1216 7.5 80
  291.1471 81.7 873
//