ACCESSION: MSBNK-BAFG-CSL2311108465
RECORD_TITLE: 3-Desmethyl-trimethoprim; LC-ESI-QTOF; MS2; 50 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$NAME: 3-Desmethyl-trimethoprim
CH$COMPOUND_CLASS: Pharmaceutical; Transformation_product
CH$FORMULA: C13H16N4O3
CH$EXACT_MASS: 276.1222
CH$SMILES: OC1=CC(CC2=CN=C(N=C2N)N)=CC(OC)=C1OC
CH$IUPAC: InChI=1S/C13H16N4O3/c1-19-10-5-7(4-9(18)11(10)20-2)3-8-6-16-13(15)17-12(8)14/h4-6,18H,3H2,1-2H3,(H4,14,15,16,17)
CH$LINK: CAS 27653-69-6
CH$LINK: INCHIKEY HWBPOLWLLFXEJY-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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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 5.021 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: splash10-03k9-0970000000-9021160f283c4889817c
PK$NUM_PEAK: 73
PK$PEAK: m/z int. rel.int.
  68.0431 2.3 11
  81.0492 44.4 227
  104.0525 2.1 10
  106.0411 4.6 23
  109.0526 2.3 11
  110.0597 19.8 101
  111.0678 6.3 32
  119.0613 2.5 12
  121.0774 2.7 13
  123.0674 188.4 964
  124.0751 11.4 58
  128.0505 4.5 23
  129.0574 2.9 14
  131.0588 4.5 23
  132.0487 2 10
  133.0726 2.1 10
  135.0687 2.9 14
  143.0611 2.1 10
  144.0505 2.2 11
  144.0667 2.4 12
  145.076 4.8 24
  146.0725 10.4 53
  147.0673 10.8 55
  148.0748 26.8 137
  149.0253 2.2 11
  149.0811 11.5 58
  151.0393 8.8 45
  156.0471 7.8 39
  158.0639 3.5 17
  159.0619 3.5 17
  160.079 2.8 14
  161.0818 10.5 53
  162.0895 2.6 13
  163.0981 4.6 23
  170.0723 8.5 43
  171.0786 2.9 14
  172.0415 2.4 12
  172.0758 2.3 11
  173.082 18.3 93
  174.0622 12.5 64
  175.0629 3.3 16
  175.0965 7.4 37
  177.0698 2.4 12
  185.0835 4.5 23
  186.0651 2.8 14
  187.0982 70.9 363
  188.1058 11.3 57
  189.0755 9.4 48
  191.0922 8.9 45
  197.0825 3.5 17
  198.0666 5.4 27
  199.096 2.1 10
  200.0769 2.8 14
  201.0775 5.1 26
  202.0575 2.3 11
  203.0924 8.8 45
  214.0621 2.4 12
  215.0929 16.2 82
  216.1001 15.9 81
  217.1056 8.1 41
  219.0874 91 465
  227.0963 2.4 12
  229.0729 3 15
  230.0825 2.1 10
  231.0876 27.8 142
  232.0951 6 30
  233.103 22.4 114
  243.0854 8.2 41
  244.0736 5.7 29
  245.1016 11.7 59
  247.0814 5.7 29
  259.0822 25.3 129
  261.0982 195.1 999
//
