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MassBank Record: ET400001

ALI_p_225.1597_15.3; LC-ESI-QFT; MS2; CE: 70%; R=17500; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: ET400001
RECORD_TITLE: ALI_p_225.1597_15.3; LC-ESI-QFT; MS2; CE: 70%; R=17500; [M+H]+
DATE: 2020.12.17
AUTHORS: B. Clerc, R. Gulde, B. Lauper [com], C. McArdell, Department of Environmental Chemistry, Eawag
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2020
PUBLICATION: Gulde et al. 2020, Formation of transformation products during ozonation of secondary wastewater effluent and their fate in post-treatment: From laboratory- to full-scale, Water Research
COMMENT: CONFIDENCE Tentative structure (3)
COMMENT: UCHEM_ID 4000

CH$NAME: ALI_p_225.1597_15.3
CH$NAME: Aliskiren -C18H33NO4
CH$NAME: 5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxy-2-isopropyl-7-(4-methoxy-3-(3-methoxypropoxy)benzyl)-8-methylnonanamide -C18H33NO4
CH$COMPOUND_CLASS: identified ozonation transformation product
CH$FORMULA: C12H20N2O2
CH$EXACT_MASS: 224.1525
CH$SMILES: N/A
CH$IUPAC: N/A

AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME C18 Atlantis T3 5 um, 3x150 mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 260/40 at 0 min, 260/40 at 5 min, 15/285 at 20 min, 15/285 at 29 min, 260/40 at 29.5 min, 260/40 at 35 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 15.184 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B MeOH with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 65.0597
MS$FOCUSED_ION: PRECURSOR_M/Z 225.1598
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 31844970
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 2.99.2

PK$SPLASH: splash10-000i-7900000000-a7d56f9ceb230d7a1181
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0022 C3HO+ 1 53.0022 0.39
  53.0386 C4H5+ 1 53.0386 0.45
  55.0542 C4H7+ 1 55.0542 -0.04
  56.0494 C3H6N+ 1 56.0495 -1.16
  57.0699 C4H9+ 1 57.0699 -0.25
  58.065 C3H8N+ 1 58.0651 -2.69
  67.0541 C5H7+ 1 67.0542 -1.23
  68.0494 C4H6N+ 1 68.0495 -0.41
  69.0447 C3H5N2+ 1 69.0447 0.12
  69.0698 C5H9+ 1 69.0699 -0.73
  70.0651 C4H8N+ 1 70.0651 -0.53
  72.0808 C4H10N+ 1 72.0808 -0.22
  79.0542 C6H7+ 1 79.0542 -0.69
  81.0573 C5H7N+ 1 81.0573 0.05
  81.0699 C6H9+ 1 81.0699 -0.17
  82.065 C5H8N+ 1 82.0651 -1.18
  83.0491 C5H7O+ 1 83.0491 -0.66
  83.0855 C6H11+ 1 83.0855 -0.76
  84.0444 C4H6NO+ 1 84.0444 -0.12
  84.0808 C5H10N+ 1 84.0808 0.51
  91.0542 C7H7+ 1 91.0542 -0.77
  93.0699 C7H9+ 1 93.0699 0.1
  94.0653 C6H8N+ 1 94.0651 1.47
  95.0729 C6H9N+ 1 95.073 -0.67
  95.0855 C7H11+ 1 95.0855 0.18
  96.0444 C5H6NO+ 1 96.0444 -0.14
  96.0808 C6H10N+ 1 96.0808 -0.22
  97.0885 C6H11N+ 1 97.0886 -1.44
  98.0965 C6H12N+ 1 98.0964 0.64
  100.0757 C5H10NO+ 1 100.0757 -0.05
  105.0444 C6H5N2+ 1 105.0447 -3.52
  107.0854 C8H11+ 1 107.0855 -1.16
  108.0806 C7H10N+ 1 108.0808 -1.37
  109.0647 C7H9O+ 1 109.0648 -0.8
  109.0885 C7H11N+ 1 109.0886 -1
  109.1012 C8H13+ 1 109.1012 0.66
  110.0964 C7H12N+ 1 110.0964 0.13
  111.0806 C7H11O+ 1 111.0804 1.58
  113.0708 C5H9N2O+ 1 113.0709 -1.67
  120.081 C8H10N+ 1 120.0808 1.48
  122.0966 C8H12N+ 1 122.0964 1.79
  126.0913 C7H12NO+ 1 126.0913 -0.28
  137.1076 C8H13N2+ 1 137.1073 2.09
  137.1197 C9H15N+ 1 137.1199 -1.38
  138.0913 C8H12NO+ 1 138.0913 -0.65
  150.1274 C10H16N+ 1 150.1277 -1.96
  152.1433 C10H18N+ 1 152.1434 -0.71
  180.1382 C11H18NO+ 1 180.1383 -0.67
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  53.0022 34271.6 4
  53.0386 53366.8 6
  55.0542 796688.8 93
  56.0494 47819.8 5
  57.0699 1455986.4 170
  58.065 157836.1 18
  67.0541 145878.4 17
  68.0494 1968863.2 231
  69.0447 72532.1 8
  69.0698 273068.8 32
  70.0651 329643.5 38
  72.0808 292631.8 34
  79.0542 408383.7 47
  81.0573 113843.8 13
  81.0699 1724367.5 202
  82.065 233823.9 27
  83.0491 40659.9 4
  83.0855 283393.8 33
  84.0444 333770.1 39
  84.0808 77120.8 9
  91.0542 89418.5 10
  93.0699 396502.7 46
  94.0653 125544 14
  95.0729 240074.2 28
  95.0855 100937.2 11
  96.0444 290172.3 34
  96.0808 1215816.1 142
  97.0885 45008.5 5
  98.0965 289231.9 33
  100.0757 1113627.6 130
  105.0444 32506.4 3
  107.0854 76811.7 9
  108.0806 192131.5 22
  109.0647 303446.4 35
  109.0885 62503 7
  109.1012 33835.5 3
  110.0964 2284760 268
  111.0806 19944.7 2
  113.0708 76480.5 8
  120.081 23016.1 2
  122.0966 22842.7 2
  126.0913 584229.9 68
  137.1076 18860.5 2
  137.1197 22338 2
  138.0913 8513041 999
  150.1274 41854 4
  152.1433 934061.1 109
  180.1382 217244.1 25
//

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