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MassBank Record: MSBNK-Eawag_Additional_Specs-ET250302

TEB_M404; LC-ESI-QFT; MS2; CE: 20; R=35000; [M+H]+

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

ACCESSION: MSBNK-Eawag_Additional_Specs-ET250302
RECORD_TITLE: TEB_M404; LC-ESI-QFT; MS2; CE: 20; R=35000; [M+H]+
DATE: 2016.03.01
AUTHORS: A. Roesch, E. Schymanski, J. Hollender, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
PUBLICATION: Rösch, A.; Anliker, S.; Hollender, J. How Biotransformation Influences Toxicokinetics of Azole Fungicides in the Aquatic Invertebrate Gammarus Pulex. Environmental Science & Technology 2016, 50 (13), 7175–88. DOI:10.1021/acs.est.6b01301
COMMENT: CONFIDENCE Transformation product, tentative ID (Level 2b)
COMMENT: INTERNAL_ID 2503

CH$NAME: TEB_M404
CH$COMPOUND_CLASS: N/A; Environmental Transformation Products
CH$FORMULA: C16H23ClN3O5P
CH$EXACT_MASS: 403.1064
CH$SMILES: CC(C)(CO)C(CCC1=CC=C(Cl)C=C1)(CN1C=NC=N1)OP(O)(O)=O
CH$IUPAC: InChI=1S/C16H23ClN3O5P/c1-15(2,10-21)16(25-26(22,23)24,9-20-12-18-11-19-20)8-7-13-3-5-14(17)6-4-13/h3-6,11-12,21H,7-10H2,1-2H3,(H2,22,23,24)
CH$LINK: INCHIKEY RSIWUZQNFRIBIY-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID30891625
CH$LINK: PUBCHEM CID:133052786

AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters with guard column
AC$CHROMATOGRAPHY: FLOW_GRADIENT 87/13/0 at 0 min, 7/93/0 at 20 min, 0/0/100 at 20.2-26 min, 87/13/0 at 26.2 min, 87/13/0 at 32.3 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 12.7 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT C isopropanol

MS$FOCUSED_ION: BASE_PEAK 199.1691
MS$FOCUSED_ION: PRECURSOR_M/Z 404.1137
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 1.99.9

PK$SPLASH: splash10-0zg0-2398700000-f610d0cdb67fb497fac9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  69.0699 C5H9+ 2 69.0699 -0.25
  70.04 C2H4N3+ 1 70.04 -0.14
  72.0808 C4H10N+ 2 72.0808 0.91
  73.0648 C4H9O+ 2 73.0648 0.65
  81.0699 C6H9+ 2 81.0699 0.29
  86.0964 C5H12N+ 2 86.0964 -0.8
  88.0394 C3H6NO2+ 2 88.0393 0.54
  93.0699 C7H9+ 2 93.0699 0.2
  98.9842 H4O4P+ 2 98.9842 0.15
  107.0854 C8H11+ 2 107.0855 -1.53
  109.1017 C4H16NP+ 2 109.1015 1.93
  120.0809 C8H10N+ 2 120.0808 0.75
  121.1014 C5H16NP+ 2 121.1015 -0.74
  124.0861 C2H17ClO3+ 2 124.0861 0.4
  125.0149 C6H6OP+ 2 125.0151 -1.36
  133.1012 C10H13+ 2 133.1012 0.4
  135.0803 C9H11O+ 3 135.0804 -1.23
  138.0219 C5H5N3P+ 1 138.0216 2.82
  139.0308 C8H8Cl+ 3 139.0309 -0.55
  145.1014 C7H16NP+ 2 145.1015 -0.35
  146.1176 C7H16NO2+ 3 146.1176 0.38
  147.117 C7H18NP+ 2 147.1171 -0.73
  149.096 C10H13O+ 3 149.0961 -0.5
  151.031 C9H8Cl+ 3 151.0309 0.41
  153.0467 C9H10Cl+ 3 153.0466 0.92
  156.0326 C6H7ClN3+ 2 156.0323 2.05
  163.0309 C10H8Cl+ 3 163.0309 -0.18
  165.0463 C9H10OP+ 3 165.0464 -0.38
  167.0259 C9H8ClO+ 3 167.0258 0.47
  177.0464 C10H10OP+ 3 177.0464 0.38
  179.0623 C11H12Cl+ 3 179.0622 0.52
  181.0413 C9H10O2P+ 3 181.0413 0.12
  191.0624 C8H15ClNP+ 3 191.0625 -0.58
  194.0481 C9H9ClN3+ 3 194.048 0.71
  207.0934 C13H16Cl+ 3 207.0935 -0.3
  219.0936 C14H16Cl+ 3 219.0935 0.38
  229.1582 C16H21O+ 4 229.1587 -2.35
  237.1042 C14H18ClO+ 3 237.1041 0.51
  247.1697 C16H23O2+ 1 247.1693 1.67
  250.0743 C12H13ClN3O+ 6 250.0742 0.41
  276.1264 C15H19ClN3+ 3 276.1262 0.56
  281.1573 C10H23N3O6+ 1 281.1581 -3.11
  288.1262 C16H19ClN3+ 2 288.1262 0.15
  289.1291 C14H17N4O3+ 4 289.1295 -1.4
  306.1368 C16H21ClN3O+ 2 306.1368 0.02
  307.1401 C16H21NO5+ 1 307.1414 -4.32
  324.1475 C16H23ClN3O2+ 2 324.1473 0.48
  335.1077 C15H19ClN5P+ 1 335.1061 4.85
  386.1032 C16H22ClN3O4P+ 1 386.1031 0.26
  404.1137 C16H24ClN3O5P+ 1 404.1137 0.01
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
  69.0699 12480 15
  70.04 200503.5 248
  72.0808 1759 2
  73.0648 5470.7 6
  81.0699 5712.3 7
  86.0964 13428.2 16
  88.0394 3245.2 4
  93.0699 2039.9 2
  98.9842 9671.9 11
  107.0854 13502.8 16
  109.1017 1478.6 1
  120.0809 13060.9 16
  121.1014 1668.8 2
  124.0861 1299 1
  125.0149 64305.6 79
  133.1012 1558.9 1
  135.0803 1756.7 2
  138.0219 16158 20
  139.0308 27070.3 33
  145.1014 1458.9 1
  146.1176 2100.4 2
  147.117 1773.7 2
  149.096 2141.8 2
  151.031 56810.3 70
  153.0467 2656.9 3
  156.0326 5568 6
  163.0309 58596.3 72
  165.0463 13831.6 17
  167.0259 6313.8 7
  177.0464 53057.8 65
  179.0623 6650.5 8
  181.0413 2636.7 3
  191.0624 7147.1 8
  194.0481 3471.7 4
  207.0934 30501.5 37
  219.0936 207013.3 256
  229.1582 2709.6 3
  237.1042 24325.6 30
  247.1697 8620.9 10
  250.0743 50351.1 62
  276.1264 23039.9 28
  281.1573 5519.2 6
  288.1262 644573.1 798
  289.1291 5865.4 7
  306.1368 800256.8 991
  307.1401 5794.1 7
  324.1475 5101.6 6
  335.1077 1425.4 1
  386.1032 130944.9 162
  404.1137 805920.1 999
//

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