ACCESSION: MSBNK-Eawag-EQ01128106
RECORD_TITLE: Methoprotryne; LC-ESI-QFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-00di-9700000000-c44ba92f27c9b5abb59b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0291 C2H3N2+ 1 55.0291 0.1
  56.0495 C3H6N+ 1 56.0495 0.39
  57.0447 C2H5N2+ 1 57.0447 -0.17
  59.0492 C3H7O+ 1 59.0491 1
  61.0108 C2H5S+ 1 61.0106 2.04
  68.0243 C2H2N3+ 1 68.0243 0.03
  73.0648 C4H9O+ 1 73.0648 -0.21
  74.0059 C2H4NS+ 1 74.0059 0.57
  82.0401 C3H4N3+ 1 82.04 1.55
  83.0604 C4H7N2+ 1 83.0604 0.62
  91.0325 C2H7N2S+ 1 91.0324 0.45
  97.0509 C3H5N4+ 1 97.0509 0.18
  103.0324 C3H7N2S+ 1 103.0324 -0.76
  108.0558 C5H6N3+ 1 108.0556 1.45
  116.0276 C3H6N3S+ 1 116.0277 -0.67
  125.0822 C5H9N4+ 1 125.0822 0.25
  158.0495 C4H8N5S+ 1 158.0495 0.18
  170.0496 C5H8N5S+ 1 170.0495 0.53
  198.0808 C7H12N5S+ 1 198.0808 0.12
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  55.0291 25049844 300
  56.0495 14264960 171
  57.0447 10701051 128
  59.0492 3726202 44
  61.0108 12212188 146
  68.0243 36012008 431
  73.0648 20198760 242
  74.0059 32840458 393
  82.0401 7087465 84
  83.0604 30394918 364
  91.0325 14314508 171
  97.0509 3313111 39
  103.0324 4470104 53
  108.0558 11229163 134
  116.0276 22550358 270
  125.0822 36315784 435
  158.0495 2580639.8 30
  170.0496 83313040 999
  198.0808 9110701 109
//