ACCESSION: MSBNK-Eawag-EQ01075604
RECORD_TITLE: Cyprodinil-TP-CGA-275535; 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 10756
CH$NAME: Cyprodinil-TP-CGA-275535
CH$NAME: 3-[(4-Cyclopropyl-6-methyl-2-pyrimidinyl)amino]phenol
CH$NAME: 3-[(4-cyclopropyl-6-methylpyrimidin-2-yl)amino]phenol
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C14H15N3O
CH$EXACT_MASS: 241.1215121
CH$SMILES: CC1=NC(=NC(=C1)C2CC2)NC3=CC=CC(=C3)O
CH$IUPAC: InChI=1S/C14H15N3O/c1-9-7-13(10-5-6-10)17-14(15-9)16-11-3-2-4-12(18)8-11/h2-4,7-8,10,18H,5-6H2,1H3,(H,15,16,17)
CH$LINK: PUBCHEM CID:85971930
CH$LINK: INCHIKEY IGDCKQUNQPOPEU-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 62833259
AC$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 5.417 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$SPLASH: splash10-0006-0390000000-a2d014a28441cd1377bf
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  67.0542 C5H7+ 1 67.0542 -0.37
  80.0495 C5H6N+ 1 80.0495 -0.2
  92.0495 C6H6N+ 1 92.0495 -0.2
  93.0572 C6H7N+ 1 93.0573 -1.57
  106.0654 C7H8N+ 1 106.0651 2.42
  108.0807 C7H10N+ 1 108.0808 -0.95
  109.0757 C6H9N2+ 1 109.076 -2.59
  110.0599 C6H8NO+ 1 110.06 -1.27
  132.0681 C8H8N2+ 1 132.0682 -0.46
  133.0759 C8H9N2+ 1 133.076 -1.26
  135.0551 C7H7N2O+ 1 135.0553 -1.53
  151.0862 C8H11N2O+ 1 151.0866 -2.86
  159.0919 C10H11N2+ 1 159.0917 1.24
  160.0754 C10H10NO+ 1 160.0757 -1.58
  175.0863 C10H11N2O+ 1 175.0866 -1.72
  200.0811 C11H10N3O+ 1 200.0818 -3.66
  201.1021 C12H13N2O+ 1 201.1022 -0.84
  214.1334 C13H16N3+ 1 214.1339 -2
  226.0967 C13H12N3O+ 1 226.0975 -3.53
  242.1285 C14H16N3O+ 1 242.1288 -1.16
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  67.0542 2283191.5 10
  80.0495 2399099.2 11
  92.0495 3648881.8 17
  93.0572 8114930.5 39
  106.0654 6027386.5 28
  108.0807 22887206 110
  109.0757 2875382 13
  110.0599 12921339 62
  132.0681 3023103 14
  133.0759 18452530 88
  135.0551 11233234 53
  151.0862 2181337.5 10
  159.0919 2765553.5 13
  160.0754 6197801.5 29
  175.0863 2398270 11
  200.0811 2677610 12
  201.1021 3494980.2 16
  214.1334 8746401 42
  226.0967 5311876 25
  242.1285 207828528 999
//
