ACCESSION: MSBNK-Eawag-EQ01128101
RECORD_TITLE: Methoprotryne; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M+H]+
DATE: 2023.04.27
AUTHORS: B. Beck [dtc,com], J. Hollender [dtc]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2023
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 11281

CH$NAME: Methoprotryne
CH$NAME: 4-N-(3-methoxypropyl)-6-methylsulfanyl-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₁H₂₁N₅OS
CH$EXACT_MASS: 271.1467
CH$SMILES: CC(C)NC1=NC(=NC(=N1)NCCCOC)SC
CH$IUPAC: InChI=1S/C11H21N5OS/c1-8(2)13-10-14-9(12-6-5-7-17-3)15-11(16-10)18-4/h8H,5-7H2,1-4H3,(H2,12,13,14,15,16)
CH$LINK: CAS 841-06-5
CH$LINK: CHEBI 82226
CH$LINK: KEGG C19104
CH$LINK: PUBCHEM CID:13290
CH$LINK: INCHIKEY DDUIUBPJPOKOMV-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 12730

AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-299
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.075 min

MS$FOCUSED_ION: BASE_PEAK 272.1537
MS$FOCUSED_ION: PRECURSOR_M/Z 272.154
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1

PK$SPLASH: splash10-00di-0090000000-4a76912a19eba4225c50
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  240.127 C10H18N5S+ 1 240.1277 -2.93
  272.154 C11H22N5OS+ 1 272.154 0.25
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
  240.127 3407769.5 3
  272.154 1108022912 999
//