ACCESSION: MSBNK-Eawag-EQ01075504
RECORD_TITLE: Cyprodinil-TP-CGA-304076; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M+H]+
DATE: 2024.06.14
AUTHORS: B. Beck [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2024
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 10755
CH$NAME: Cyprodinil-TP-CGA-304076
CH$NAME: 2-Anilino-6-cyclopropyl-4-methylpyrimidine-5-ol
CH$NAME: 2-anilino-4-cyclopropyl-6-methylpyrimidin-5-ol
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C14H15N3O
CH$EXACT_MASS: 241.1215121
CH$SMILES: CC1=NC(=NC(=C1O)C2CC2)NC3=CC=CC=C3
CH$IUPAC: InChI=1S/C14H15N3O/c1-9-13(18)12(10-7-8-10)17-14(15-9)16-11-5-3-2-4-6-11/h2-6,10,18H,7-8H2,1H3,(H,15,16,17)
CH$LINK: PUBCHEM CID:85971932
CH$LINK: INCHIKEY XEFZMEARAKSJMJ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 71047205
AC$INSTRUMENT: Exploris 240 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 30 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-268
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 6.981 min
MS$FOCUSED_ION: BASE_PEAK 242.1283
MS$FOCUSED_ION: PRECURSOR_M/Z 242.1288
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 3.15.1.1
PK$SPLASH: splash10-0006-4390000000-8b3b7abff568fb21e0c5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  68.0494 C4H6N+ 1 68.0495 -0.96
  79.0541 C6H7+ 1 79.0542 -1.04
  80.0493 C5H6N+ 1 80.0495 -2.21
  81.0572 C5H7N+ 1 81.0573 -1.3
  94.065 C6H8N+ 1 94.0651 -1.06
  96.0806 C6H10N+ 1 96.0808 -1.32
  104.0492 C7H6N+ 1 104.0495 -2.29
  106.0651 C7H8N+ 1 106.0651 -0.1
  110.06 C6H8NO+ 1 110.06 -0.16
  124.0755 C7H10NO+ 1 124.0757 -1.43
  139.0865 C7H11N2O+ 1 139.0866 -0.83
  145.0394 C8H5N2O+ 1 145.0396 -1.64
  149.0706 C8H9N2O+ 1 149.0709 -2.4
  186.1023 C11H12N3+ 1 186.1026 -1.55
  197.1073 C13H13N2+ 1 197.1073 0
  226.0977 C13H12N3O+ 1 226.0975 0.73
  242.1285 C14H16N3O+ 1 242.1288 -1.16
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  68.0494 3918447.8 19
  79.0541 23112676 115
  80.0493 4437301.5 22
  81.0572 11393439 56
  94.065 17878552 89
  96.0806 43756784 217
  104.0492 7190021.5 35
  106.0651 7591150.5 37
  110.06 7097128.5 35
  124.0755 18610314 92
  139.0865 5255709 26
  145.0394 2260691 11
  149.0706 3324839.2 16
  186.1023 6260790.5 31
  197.1073 11951133 59
  226.0977 7428652 36
  242.1285 200581712 999
//
