ACCESSION: MSBNK-Eawag-EQ01075605
RECORD_TITLE: Cyprodinil-TP-CGA-275535; LC-ESI-QFT; MS2; CE: 40%; 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 40 % (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$SPLASH: splash10-0006-5930000000-3db2fbcec30d4da6acc1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0385 C5H5+ 1 65.0386 -1.08
  67.0543 C5H7+ 1 67.0542 0.43
  68.0494 C4H6N+ 1 68.0495 -0.73
  79.0542 C6H7+ 1 79.0542 -0.17
  80.0495 C5H6N+ 1 80.0495 0.37
  81.0697 C6H9+ 1 81.0699 -1.62
  82.0652 C5H8N+ 1 82.0651 0.88
  91.0542 C7H7+ 1 91.0542 0
  92.0494 C6H6N+ 1 92.0495 -0.94
  93.0572 C6H7N+ 1 93.0573 -1.16
  94.065 C6H8N+ 1 94.0651 -1.38
  106.0651 C7H8N+ 1 106.0651 -0.03
  108.0444 C6H6NO+ 1 108.0444 0.4
  108.0807 C7H10N+ 1 108.0808 -1.02
  109.0523 C6H7NO+ 1 109.0522 1.03
  110.0599 C6H8NO+ 1 110.06 -1.47
  116.0492 C8H6N+ 1 116.0495 -2.56
  118.0524 C7H6N2+ 1 118.0525 -1.27
  124.0754 C7H10NO+ 1 124.0757 -1.98
  131.06 C8H7N2+ 1 131.0604 -2.67
  132.0683 C8H8N2+ 1 132.0682 0.58
  133.0759 C8H9N2+ 1 133.076 -1.15
  135.055 C7H7N2O+ 1 135.0553 -1.86
  148.0869 C8H10N3+ 1 148.0869 -0.3
  151.0869 C8H11N2O+ 1 151.0866 1.89
  159.0547 C9H7N2O+ 1 159.0553 -3.6
  160.075 C10H10NO+ 1 160.0757 -4.06
  161.0705 C9H9N2O+ 1 161.0709 -2.77
  175.0859 C10H11N2O+ 1 175.0866 -3.72
  200.082 C11H10N3O+ 1 200.0818 0.61
  210.0783 C13H10N2O+ 1 210.0788 -2.2
  225.1017 C14H13N2O+ 1 225.1022 -2.28
  226.0972 C13H12N3O+ 1 226.0975 -1.1
  242.1286 C14H16N3O+ 1 242.1288 -0.72
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  65.0385 6816417 183
  67.0543 4276611.5 115
  68.0494 2007910 54
  79.0542 6229993 167
  80.0495 4279948 115
  81.0697 4207829 113
  82.0652 1717495.1 46
  91.0542 11207026 301
  92.0494 10158791 273
  93.0572 24824672 668
  94.065 2312923.2 62
  106.0651 12608137 339
  108.0444 1997951.5 53
  108.0807 23547036 633
  109.0523 2301262.8 61
  110.0599 14300411 385
  116.0492 2191136.8 58
  118.0524 9793768 263
  124.0754 1893163.1 50
  131.06 2363904.8 63
  132.0683 6671509.5 179
  133.0759 14967004 402
  135.055 12192738 328
  148.0869 2542502.2 68
  151.0869 2859028.2 76
  159.0547 3080153.8 82
  160.075 3816932.8 102
  161.0705 2211460.5 59
  175.0859 2610936.2 70
  200.082 1861977.9 50
  210.0783 2691935.8 72
  225.1017 2112206.8 56
  226.0972 7984879.5 214
  242.1286 37104636 999
//
