ACCESSION: MSBNK-BAFG-CSL23111010432
RECORD_TITLE: Amethopterin; LC-ESI-QTOF; MS2; 130 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$MASS_SPECTROMETRY: COLLISION_ENERGY 130
AC$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$SPLASH: splash10-0a7i-8900000000-00507e0f103123313fbc
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  43.0281 1 129
  52.0176 0.7 90
  53.014 0.6 77
  53.0259 0.5 64
  54.0333 1.1 142
  65.0385 0.6 77
  66.0226 0.9 116
  67.0285 0.7 90
  77.0125 0.5 64
  77.038 2.5 324
  78.0212 0.4 51
  79.029 3.1 402
  79.0545 0.9 116
  80.0242 1.9 246
  80.0365 1.2 155
  81.0453 0.7 90
  91.0278 0.4 51
  94.0399 0.7 90
  104.0236 0.6 77
  105.0343 0.6 77
  106.0402 7.7 999
  106.0629 0.5 64
  107.0475 1 129
  108.0534 0.8 103
  121.0502 0.9 116
  132.0433 1 129
  133.0505 3.7 480
  134.0595 0.7 90
  148.0609 0.4 51
  158.0442 0.5 64
  175.0699 1.1 142
//