MassBank Record: ET010106



 CLC_317.1417_14.6; LC-ESI-QFT; MS2; CE: 90; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure

ACCESSION: ET010106
RECORD_TITLE: CLC_317.1417_14.6; LC-ESI-QFT; MS2; CE: 90; R=17500; [M+H]+
DATE: 2016.03.17 (Created 2015.09.25, modified 2016.02.03)
AUTHORS: R. Gulde, E. Schymanski, K. Fenner, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 Eawag, Duebendorf, Switzerland
PUBLICATION: Gulde, Meier, Schymanski, Kohler, Helbling, Derrer, Rentsch & Fenner; ES&T 2016 50(6):2908-2920. DOI: 10.1021/acs.est.5b05186. Systematic Exploration of Biotransformation Reactions of Amine-containing Micropollutants in Activated Sludge
COMMENT: CONFIDENCE Tentative identification: substance class known (Level 3)
COMMENT: INTERNAL_ID 101

CH$NAME: CLC_317.1417_14.6 CH$COMPOUND_CLASS: N/A; Environmental Transformation Products CH$FORMULA: C18H21ClN2O CH$EXACT_MASS: 316.1342 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: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 17500 AC$CHROMATOGRAPHY: COLUMN_NAME Atlantis T3 3um, 3x150mm, Waters with guard column AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 5/95 at 15 min, 5/95 at 20 min, 95/5 at 20.1 min, 95/5 at 25 min AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 14.5 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 65.0597 MS$FOCUSED_ION: PRECURSOR_M/Z 317.1415 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$SPLASH: splash10-014i-1910000000-e63b88c0cac40a117f1d PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 53.0387 C4H5+ 1 53.0386 2.33 56.0495 C3H6N+ 1 56.0495 0.61 57.0574 C3H7N+ 1 57.0573 1.57 58.0652 C3H8N+ 1 58.0651 0.59 70.0651 C4H8N+ 1 70.0651 0.06 71.0603 C3H7N2+ 1 71.0604 -0.77 72.0808 C4H10N+ 1 72.0808 0.06 75.023 C6H3+ 1 75.0229 0.45 77.0383 C6H5+ 1 77.0386 -3.85 78.0464 C6H6+ 1 78.0464 -0.02 79.0542 C6H7+ 1 79.0542 -0.34 83.0603 C4H7N2+ 1 83.0604 -1.02 84.0682 C4H8N2+ 1 84.0682 0 89.0383 C7H5+ 1 89.0386 -3.56 91.0542 C7H7+ 1 91.0542 0.15 95.0492 C6H7O+ 2 95.0491 0.2 99.0917 C5H11N2+ 1 99.0917 -0.05 102.0463 C8H6+ 1 102.0464 -0.7 103.0542 C8H7+ 1 103.0542 0.03 104.062 C8H8+ 1 104.0621 -0.59 105.0446 C6H5N2+ 1 105.0447 -0.81 105.07 C8H9+ 1 105.0699 1.27 112.0076 C6H5Cl+ 1 112.0074 1.44 115.054 C9H7+ 1 115.0542 -2.4 116.0495 C8H6N+ 1 116.0495 0.04 117.0576 C8H7N+ 1 117.0573 2.22 118.0651 C8H8N+ 1 118.0651 0.12 125.0153 C7H6Cl+ 1 125.0153 0.45 128.0495 C9H6N+ 1 128.0495 -0.04 130.0652 C9H8N+ 1 130.0651 0.34 134.06 C8H8NO+ 2 134.06 -0.08 137.0153 C8H6Cl+ 1 137.0153 -0.03 138.0106 C7H5ClN+ 2 138.0105 0.56 138.0231 C8H7Cl+ 1 138.0231 0.29 139.0059 C6H4ClN2+ 2 139.0058 1.35 139.0306 C8H8Cl+ 1 139.0309 -2.19 139.0537 C11H7+ 1 139.0542 -4 146.06 C9H8NO+ 2 146.06 0.07 150.0106 C8H5ClN+ 2 150.0105 0.78 152.062 C12H8+ 1 152.0621 -0.14 153.0698 C12H9+ 1 153.0699 -0.5 154.0776 C12H10+ 1 154.0777 -0.73 160.0757 C10H10NO+ 2 160.0757 -0.13 162.0105 C9H5ClN+ 2 162.0105 0.04 163.0538 C13H7+ 1 163.0542 -2.86 164.0262 C9H7ClN+ 2 164.0262 0.04 164.0616 C13H8+ 1 164.0621 -3 165.0699 C13H9+ 1 165.0699 0.38 166.0777 C13H10+ 1 166.0777 0.05 167.0854 C13H11+ 1 167.0855 -0.94 168.0566 C12H8O+ 2 168.057 -2 178.0777 C14H10+ 1 178.0777 -0.01 179.0855 C14H11+ 1 179.0855 -0.21 180.021 C9H7ClNO+ 1 180.0211 -0.38 180.0935 C14H12+ 1 180.0934 0.99 181.0648 C13H9O+ 2 181.0648 -0.12 183.0804 C13H11O+ 2 183.0804 -0.23 193.0888 C14H11N+ 1 193.0886 0.82 194.0965 C14H12N+ 1 194.0964 0.43 195.0682 C10H12ClN2+ 2 195.0684 -0.88 199.0309 C13H8Cl+ 1 199.0309 -0.17 201.0466 C13H10Cl+ 1 201.0466 0.43 204.0807 C15H10N+ 1 204.0808 -0.47 205.0888 C15H11N+ 1 205.0886 0.83 206.0965 C15H12N+ 1 206.0964 0.31 216.0572 C16H8O+ 2 216.057 1.08 227.0495 C14H10ClN+ 2 227.0496 -0.39 228.0575 C14H11ClN+ 2 228.0575 0.03 240.0574 C15H11ClN+ 2 240.0575 -0.14 242.0733 C15H13ClN+ 2 242.0731 0.98 PK$NUM_PEAK: 70 PK$PEAK: m/z int. rel.int. 53.0387 11745.2 2 56.0495 438555.9 87 57.0574 9271.4 1 58.0652 654546.6 130 70.0651 436246.2 87 71.0603 7189.8 1 72.0808 91632.6 18 75.023 10667.4 2 77.0383 14472.1 2 78.0464 255024 50 79.0542 12812.7 2 83.0603 7797 1 84.0682 63400.4 12 89.0383 21145.4 4 91.0542 93502.3 18 95.0492 36949.2 7 99.0917 193593.9 38 102.0463 60628.6 12 103.0542 592219.9 118 104.062 307107.4 61 105.0446 25154.3 5 105.07 29254.4 5 112.0076 22102.7 4 115.054 22962.6 4 116.0495 508619.9 101 117.0576 15608.9 3 118.0651 10872.6 2 125.0153 104872.9 20 128.0495 355441 71 130.0652 79111.5 15 134.06 110720.7 22 137.0153 138168.6 27 138.0106 79131.3 15 138.0231 97144.2 19 139.0059 12407.4 2 139.0306 16322.1 3 139.0537 19154.9 3 146.06 146989.7 29 150.0106 33351.1 6 152.062 90326.2 18 153.0698 40096.2 8 154.0776 20095.6 4 160.0757 7931.5 1 162.0105 51907.3 10 163.0538 9002.7 1 164.0262 54922.8 10 164.0616 24805.9 4 165.0699 4996674.5 999 166.0777 3271814 654 167.0854 7120.1 1 168.0566 29585.6 5 178.0777 316777.5 63 179.0855 320696.5 64 180.021 20324.4 4 180.0935 25082 5 181.0648 16029.4 3 183.0804 20464.5 4 193.0888 912928.4 182 194.0965 23014.9 4 195.0682 9185.3 1 199.0309 154771.7 30 201.0466 84710.4 16 204.0807 46525.4 9 205.0888 37318.8 7 206.0965 149839.1 29 216.0572 12100 2 227.0495 65067.4 13 228.0575 1439041 287 240.0574 383391.2 76 242.0733 37133.2 7 //