ACCESSION: MSBNK-Eawag_Additional_Specs-ET200302
RECORD_TITLE: PRZ_M323b; LC-ESI-QFT; MS2; CE: 30; R=35000; [M+H]+
DATE: 2016.01.07
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 3 structure)
COMMENT: INTERNAL_ID 2003
CH$NAME: PRZ_M323b
CH$COMPOUND_CLASS: N/A; Environmental Transformation Products
CH$FORMULA: C12H12Cl3NO3
CH$EXACT_MASS: 322.9883
CH$SMILES: CC(=O)CN(CCOC1=C(Cl)C=C(Cl)C=C1Cl)C=O
CH$IUPAC: InChI=1S/C12H12Cl3NO3/c1-8(18)6-16(7-17)2-3-19-12-10(14)4-9(13)5-11(12)15/h4-5,7H,2-3,6H2,1H3
CH$LINK: INCHIKEY
KOOVZZFZNASYFB-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID10891608
CH$LINK: PUBCHEM
CID:133052765
AC$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 30 (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$CHROMATOGRAPHY: RETENTION_TIME 16.1 min
AC$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$FOCUSED_ION: BASE_PEAK 174.1279
MS$FOCUSED_ION: PRECURSOR_M/Z 323.9956
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 1.99.7
PK$SPLASH: splash10-001i-9330000000-6ea6e074338f510a8fe0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 1 53.0022 -0.4
56.0495 C3H6N+ 1 56.0495 -0.1
57.0573 C3H7N+ 1 57.0573 0.51
57.0699 C4H9+ 1 57.0699 0.06
58.0652 C3H8N+ 1 58.0651 0.76
59.0491 C3H7O+ 1 59.0491 -0.36
67.0542 C5H7+ 1 67.0542 0.05
70.0651 C4H8N+ 1 70.0651 -0.37
71.0856 C5H11+ 1 71.0855 1.17
81.0698 C6H9+ 1 81.0699 -0.7
82.0652 C5H8N+ 1 82.0651 0.3
83.0855 C6H11+ 1 83.0855 -0.08
84.0808 C5H10N+ 1 84.0808 0.41
85.0886 C5H11N+ 1 85.0886 0.11
95.0854 C7H11+ 1 95.0855 -0.81
100.0392 C4H6NO2+ 1 100.0393 -0.75
117.091 C6H13O2+ 1 117.091 0.38
128.0707 C6H10NO2+ 1 128.0706 0.35
187.9787 C8H6Cl2O+ 2 187.979 -1.6
222.9478 C8H6Cl3O+ 1 222.9479 -0.2
251.9752 C9H9Cl3NO+ 1 251.9744 3.28
280.0058 C11H13Cl3NO+ 1 280.0057 0.2
323.9956 C12H13Cl3NO3+ 1 323.9956 0.24
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
53.0022 4408.7 2
56.0495 165185.6 95
57.0573 5980.3 3
57.0699 22949.5 13
58.0652 5099.9 2
59.0491 76813.6 44
67.0542 60433.1 34
70.0651 497250.7 286
71.0856 3509.8 2
81.0698 3317 1
82.0652 13315.4 7
83.0855 5278 3
84.0808 1731382.4 999
85.0886 473129.7 272
95.0854 3431.6 1
100.0392 22779 13
117.091 12126.9 6
128.0707 1140962.6 658
187.9787 5305.1 3
222.9478 32627.7 18
251.9752 4608.5 2
280.0058 1115904.9 643
323.9956 182521.5 105
//
