ACCESSION: MSBNK-Eawag-EQ01075501
RECORD_TITLE: Cyprodinil-TP-CGA-304076; LC-ESI-QFT; MS2; CE: 15%; 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 15 % (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$SPLASH: splash10-0006-0090000000-265724e8999a4b01cb5f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  242.1285 C14H16N3O+ 1 242.1288 -1.35
PK$NUM_PEAK: 1
PK$PEAK: m/z int. rel.int.
  242.1285 665420224 999
//
