MassBank Record: MSBNK-BAFG-CSL2311092146
ACCESSION: MSBNK-BAFG-CSL2311092146
RECORD_TITLE: Amethopterin; LC-ESI-QTOF; MS2; 40 V
DATE: 2023.11.09
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 NEGATIVE
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 5.057 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 453.164
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: splash10-0fk9-0638900000-a03eb8aec660cc8b7e98
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
132.0443 1.8 141
133.0528 1.3 102
149.0706 1 78
150.0552 1.1 86
161.0723 0.7 55
162.08 1 78
173.0564 0.9 70
174.0654 5.3 416
175.0786 1.1 86
191.1193 2.5 196
217.0978 1.3 102
234.1001 0.9 70
235.1104 2.3 180
238.1137 0.8 62
281.1151 0.8 62
282.0997 2.1 165
323.157 2.1 165
324.1214 12.7 999
349.1465 0.7 55
365.1838 1.3 102
367.1531 2.5 196
392.1511 1.6 125
409.1699 6.9 542
409.2005 0.8 62
435.1521 2.6 204
453.1656 12.6 991
//