ACCESSION: MSBNK-Eawag-EQ01128103
RECORD_TITLE: Methoprotryne; LC-ESI-QFT; MS2; CE: 45%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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$SPLASH: splash10-00dm-0590000000-5c11665fd1b2044abef5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  73.0649 C4H9O+ 1 73.0648 1.46
  82.0397 C3H4N3+ 1 82.04 -3.29
  116.0276 C3H6N3S+ 1 116.0277 -1.2
  125.0823 C5H9N4+ 1 125.0822 0.79
  140.0819 C6H10N3O+ 1 140.0818 0.73
  170.0494 C5H8N5S+ 1 170.0495 -0.46
  198.0808 C7H12N5S+ 1 198.0808 0.12
  212.0966 C8H14N5S+ 1 212.0964 0.82
  230.1071 C8H16N5OS+ 1 230.107 0.48
  240.1278 C10H18N5S+ 1 240.1277 0.31
  272.1541 C11H22N5OS+ 1 272.154 0.7
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  73.0649 5687824.5 26
  82.0397 2254038.5 10
  116.0276 6002442 28
  125.0823 17198038 81
  140.0819 7541679 35
  170.0494 53642040 253
  198.0808 211596352 999
  212.0966 30799474 145
  230.1071 76776480 362
  240.1278 204187712 964
  272.1541 191503952 904
//