ACCESSION: MSBNK-BAFG-CSL2311107226
RECORD_TITLE: 4-Desmethyl-trimethoprim; LC-ESI-QTOF; MS2; 60 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$NAME: 4-Desmethyl-trimethoprim
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C₁₃H₁₆N₄O₃
CH$EXACT_MASS: 276.1222
CH$SMILES: COC1=CC(=CC(=C1O)OC)CC2=CN=C(N=C2N)N
CH$IUPAC: InChI=1S/C13H16N4O3/c1-19-9-4-7(5-10(20-2)11(9)18)3-8-6-16-13(15)17-12(8)14/h4-6,18H,3H2,1-2H3,(H4,14,15,16,17)
CH$LINK: CAS 21253-58-7
CH$LINK: INCHIKEY HPOCGNHBIFZCAN-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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 4.783 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 277.1295
MS$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$SPLASH: splash10-00e9-2910000000-ae180cbe60aceb6e72d8
PK$NUM_PEAK: 113
PK$PEAK: m/z int. rel.int.
  43.0429 1.2 22
  52.0253 0.7 13
  54.0399 4.3 82
  68.0408 1.6 30
  68.0507 0.6 11
  77.0409 3.6 68
  78.0476 0.8 15
  78.0588 0.5 9
  79.0324 0.9 17
  79.0555 0.8 15
  80.0517 0.7 13
  81.0473 38.9 744
  83.0511 1.3 24
  89.0382 0.7 13
  91.0562 1.1 21
  92.0511 0.7 13
  93.0347 0.6 11
  94.0669 0.8 15
  96.055 0.7 13
  101.0405 0.7 13
  102.0444 0.7 13
  103.0547 1.8 34
  104.0489 2.5 47
  105.0396 1.1 21
  106.0397 3.4 65
  106.0641 1.1 21
  107.0556 1.6 30
  109.0503 1.7 32
  110.0592 6.6 126
  111.0669 1.4 26
  116.0481 2.3 44
  117.0593 0.8 15
  118.0625 0.8 15
  119.0596 2.7 51
  120.0553 0.6 11
  121.0776 2.1 40
  122.0588 0.8 15
  123.0445 1.4 26
  123.0664 52.2 999
  124.0732 4.3 82
  128.049 3.4 65
  128.0659 0.6 11
  129.0447 1.1 21
  129.0582 0.7 13
  130.067 0.9 17
  131.0587 3.3 63
  132.0478 2.1 40
  132.0666 0.7 13
  133.0595 0.9 17
  135.0656 1.5 28
  141.0448 0.7 13
  143.0596 1.5 28
  144.0501 2.1 40
  144.0706 0.9 17
  145.0759 2.9 55
  146.0395 0.6 11
  146.07 5.1 97
  147.0656 8 153
  148.04 0.9 17
  148.0739 17.1 327
  149.0219 1.4 26
  149.041 0.5 9
  149.0793 5 95
  149.0928 0.8 15
  151.0387 2.2 42
  153.0484 1.2 22
  156.0484 2.8 53
  157.0632 0.7 13
  158.0698 1.3 24
  159.0575 1.2 22
  159.0727 1.1 21
  160.0379 0.9 17
  160.0714 0.8 15
  160.0854 1.6 30
  161.0814 5.6 107
  163.0963 2.7 51
  167.0742 0.7 13
  170.072 5.6 107
  171.054 0.8 15
  172.0379 1.9 36
  172.0751 1.6 30
  173.0801 3.5 66
  174.066 2.2 42
  175.0612 1.2 22
  175.0961 2.1 40
  175.1169 0.5 9
  176.0683 0.7 13
  183.0636 0.8 15
  185.0824 2.3 44
  186.0655 1.7 32
  187.0979 11.4 218
  188.0789 0.6 11
  189.0701 1.5 28
  189.1127 0.9 17
  191.0936 1.7 32
  197.0632 0.7 13
  197.0829 0.9 17
  198.0639 1.3 24
  200.069 1 19
  201.076 1.6 30
  203.0932 2.2 42
  213.0752 0.7 13
  215.0912 2.1 40
  217.1085 0.9 17
  219.0868 13 248
  229.0697 1.4 26
  230.0803 1.2 22
  231.0876 5.1 97
  233.1034 0.7 13
  243.0871 0.6 11
  245.1048 0.6 11
  259.0824 3.3 63
  261.0968 8.4 160
//