MassBank Record: MSBNK-Eawag-EQ01128106
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
//