ACCESSION: MSBNK-BAFG-CSL23111010433
RECORD_TITLE: Amethopterin; LC-ESI-QTOF; MS2; 80 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$NAME: Amethopterin
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C₂₀H₂₂N₈O₅
CH$EXACT_MASS: 454.1713
CH$SMILES: CN(Cc1cnc2nc(N)nc(N)c2n1)c3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O
CH$IUPAC: InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)
CH$LINK: CAS 60388-53-6
CH$LINK: INCHIKEY FBOZXECLQNJBKD-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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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 5.057 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 455.1786
MS$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$SPLASH: splash10-0059-0900000000-7364a34788e16b2e5d18
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  77.0385 1.4 44
  79.0288 1.3 40
  79.0533 3.1 97
  80.0244 0.6 18
  80.0375 0.5 15
  94.0407 0.4 12
  106.0396 6.5 204
  106.0649 4.3 135
  107.0366 0.6 18
  107.0496 1 31
  108.0553 1.4 44
  118.041 0.5 15
  121.0513 5.2 163
  131.0338 0.5 15
  132.0432 0.5 15
  133.0509 21.1 664
  134.0596 16.4 516
  135.0613 1.9 59
  146.0474 0.4 12
  148.0624 7.1 223
  149.07 1 31
  150.0757 1.4 44
  158.0467 0.9 28
  159.0542 2 63
  160.0614 2.9 91
  175.0729 31.7 999
  176.0807 8.2 258
  177.0905 0.8 25
//