MassBank Record: ET250401



 TEB_M324b *; LC-ESI-QFT; MS2; CE: 30; R=70000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: ET250401
RECORD_TITLE: TEB_M324b *; LC-ESI-QFT; MS2; CE: 30; R=70000; [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: Roesch A, Anliker S, Hollender J, How Biotransformation Influences Toxicokinetics of Azole Fungicides in the Aquatic Invertebrate Gammarus pulex (submitted)
COMMENT: CONFIDENCE Transformation product, tentative ID (Level 3 structure)
COMMENT: INTERNAL_ID 2504

CH$NAME: TEB_M324b * CH$COMPOUND_CLASS: N/A; Environmental Transformation Products CH$FORMULA: C16H22ClN3O2 CH$EXACT_MASS: 323.1401 CH$SMILES: CC(C)(C)C(O)(CCC1=CC=C(Cl)C=C1)CN1C=NC(O)=N1 CH$IUPAC: InChI=1S/C16H22ClN3O2/c1-15(2,3)16(22,10-20-11-18-14(21)19-20)9-8-12-4-6-13(17)7-5-12/h4-7,11,22H,8-10H2,1-3H3,(H,19,21) CH$LINK: INCHIKEY PEKHDQCGVPPILP-UHFFFAOYSA-N
AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 70000 AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5 um, 2.1x50 mm, 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$CHROMATOGRAPHY: RETENTION_TIME 15.8 min AC$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$FOCUSED_ION: BASE_PEAK 174.1277 MS$FOCUSED_ION: PRECURSOR_M/Z 324.1473 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$SPLASH: splash10-000i-9103000000-f4aeea464582c8e2c90b PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 57.0337 C3H5O+ 1 57.0335 4.01 57.0701 C4H9+ 1 57.0699 3.56 59.0493 C3H7O+ 1 59.0491 3.53 67.0543 C5H7+ 1 67.0542 0.94 69.0699 C5H9+ 1 69.0699 0.92 70.04 C2H4N3+ 1 70.04 0.95 71.0492 C4H7O+ 1 71.0491 0.4 71.0854 C5H11+ 1 71.0855 -1.08 79.0543 C6H7+ 1 79.0542 1.18 81.0699 C6H9+ 1 81.0699 0.53 83.0855 C6H11+ 1 83.0855 0.16 85.0648 C5H9O+ 1 85.0648 0.34 86.0349 C2H4N3O+ 1 86.0349 -0.33 87.0444 C4H7O2+ 1 87.0441 4.41 91.0542 C7H7+ 1 91.0542 -0.62 93.0697 C7H9+ 1 93.0699 -1.58 94.0652 C6H8N+ 1 94.0651 0.26 95.0855 C7H11+ 1 95.0855 -0.7 97.0647 C6H9O+ 1 97.0648 -0.94 97.1011 C7H13+ 1 97.1012 -0.89 101.0597 C5H9O2+ 1 101.0597 -0.06 101.0963 C6H13O+ 1 101.0961 1.67 105.0699 C8H9+ 1 105.0699 -0.25 106.0652 C7H8N+ 1 106.0651 0.98 107.0854 C8H11+ 1 107.0855 -0.81 109.1009 C8H13+ 1 109.1012 -2.54 111.0805 C7H11O+ 1 111.0804 0.53 115.0749 C6H11O2+ 1 115.0754 -3.7 115.1119 C7H15O+ 1 115.1117 1.46 117.091 C6H13O2+ 1 117.091 -0.14 119.0488 C8H7O+ 1 119.0491 -2.53 119.0851 C9H11+ 1 119.0855 -3.5 121.1012 C9H13+ 1 121.1012 -0.14 125.0152 C7H6Cl+ 1 125.0153 -0.43 133.1012 C10H13+ 1 133.1012 0.1 135.1168 C10H15+ 1 135.1168 -0.05 139.0309 C8H8Cl+ 1 139.0309 -0.1 145.1011 C11H13+ 1 145.1012 -0.25 147.1165 C11H15+ 1 147.1168 -1.95 149.1326 C11H17+ 1 149.1325 0.83 151.0309 C9H8Cl+ 1 151.0309 -0.16 156.0323 C6H7ClN3+ 2 156.0323 -0.2 159.1167 C12H15+ 1 159.1168 -0.61 161.1323 C12H17+ 1 161.1325 -0.97 163.1126 C8H18ClN+ 1 163.1122 2.34 165.0464 C10H10Cl+ 1 165.0466 -0.88 167.1431 C11H19O+ 1 167.143 0.17 173.1317 C13H17+ 1 173.1325 -4.37 173.1543 C10H21O2+ 1 173.1536 3.89 174.1275 C12H16N+ 1 174.1277 -1.07 176.1058 C9H12N4+ 1 176.1056 0.86 179.0616 C11H12Cl+ 1 179.0622 -3.43 181.0774 C11H14Cl+ 1 181.0779 -2.4 188.1056 C10H12N4+ 1 188.1056 -0.41 204.1014 C12H14NO2+ 2 204.1019 -2.57 324.1474 C16H23ClN3O2+ 1 324.1473 0.31 PK$NUM_PEAK: 56 PK$PEAK: m/z int. rel.int. 57.0337 1616.7 1 57.0701 11912.9 8 59.0493 59192.7 41 67.0543 3392.2 2 69.0699 10970 7 70.04 44244.5 31 71.0492 1679.1 1 71.0854 3284 2 79.0543 3471.4 2 81.0699 11289 7 83.0855 16632.3 11 85.0648 9979.3 7 86.0349 1411988.9 999 87.0444 2929.7 2 91.0542 1645.4 1 93.0697 14324.5 10 94.0652 6960.7 4 95.0855 20215.5 14 97.0647 7857.5 5 97.1011 6562.1 4 101.0597 8834.6 6 101.0963 2318.6 1 105.0699 4229.6 2 106.0652 1900.2 1 107.0854 20562 14 109.1009 9269.7 6 111.0805 1880.6 1 115.0749 3861.2 2 115.1119 2815.3 1 117.091 8487.5 6 119.0488 2610.9 1 119.0851 2515 1 121.1012 7576.2 5 125.0152 36448.6 25 133.1012 3364.6 2 135.1168 6755.8 4 139.0309 13601.1 9 145.1011 2350.6 1 147.1165 8802.4 6 149.1326 10325.6 7 151.0309 38441.8 27 156.0323 11116.8 7 159.1167 3287.1 2 161.1323 2708.7 1 163.1126 2330.7 1 165.0464 10177.5 7 167.1431 2500.5 1 173.1317 2050.7 1 173.1543 3880.3 2 174.1275 3248.5 2 176.1058 2607 1 179.0616 3804.5 2 181.0774 3463.2 2 188.1056 2492 1 204.1014 2100.7 1 324.1474 631693.8 446 //