MassBank Record: ET010105



 CLC_317.1417_14.6; LC-ESI-QFT; MS2; CE: 75; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure

ACCESSION: ET010105
RECORD_TITLE: CLC_317.1417_14.6; LC-ESI-QFT; MS2; CE: 75; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal) AC$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$SPLASH: splash10-014i-1930000000-89c336a1c9b2a2f0a9b7 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 56.0495 C3H6N+ 1 56.0495 0.79 57.0573 C3H7N+ 1 57.0573 0.34 58.0652 C3H8N+ 1 58.0651 0.76 70.0651 C4H8N+ 1 70.0651 0.2 71.0604 C3H7N2+ 1 71.0604 0.22 72.0808 C4H10N+ 1 72.0808 -0.22 77.0387 C6H5+ 1 77.0386 1.47 78.0464 C6H6+ 1 78.0464 -0.02 84.0682 C4H8N2+ 1 84.0682 -0.23 85.0886 C5H11N+ 1 85.0886 -0.48 91.0542 C7H7+ 1 91.0542 0.15 95.0491 C6H7O+ 1 95.0491 -0.12 99.0917 C5H11N2+ 1 99.0917 0.05 100.0995 C5H12N2+ 1 100.0995 0.5 102.0465 C8H6+ 1 102.0464 0.67 103.0542 C8H7+ 1 103.0542 0.13 104.062 C8H8+ 1 104.0621 -0.3 105.0449 C6H5N2+ 1 105.0447 1.48 105.07 C8H9+ 1 105.0699 1.08 112.0074 C6H5Cl+ 1 112.0074 -0.08 116.0495 C8H6N+ 1 116.0495 -0.05 118.0652 C8H8N+ 1 118.0651 0.38 125.0153 C7H6Cl+ 1 125.0153 0.37 128.0495 C9H6N+ 1 128.0495 -0.04 130.0651 C9H8N+ 1 130.0651 0.11 134.0602 C8H8NO+ 2 134.06 1.27 137.0153 C8H6Cl+ 1 137.0153 0.04 138.011 C7H5ClN+ 1 138.0105 3.24 138.023 C8H7Cl+ 1 138.0231 -0.57 139.0057 C6H4ClN2+ 2 139.0058 -0.09 139.0307 C8H8Cl+ 1 139.0309 -1.83 146.0601 C9H8NO+ 2 146.06 0.68 152.062 C12H8+ 1 152.0621 -0.34 153.0699 C12H9+ 1 153.0699 0.09 154.0777 C12H10+ 1 154.0777 -0.01 161.1076 C10H13N2+ 1 161.1073 1.71 162.011 C9H5ClN+ 1 162.0105 3.13 164.0263 C9H7ClN+ 2 164.0262 0.65 164.0628 C13H8+ 1 164.0621 4.87 165.07 C13H9+ 1 165.0699 0.75 166.0777 C13H10+ 1 166.0777 0.05 167.0848 C13H11+ 1 167.0855 -4.05 178.0778 C14H10+ 1 178.0777 0.33 179.0856 C14H11+ 1 179.0855 0.13 180.0211 C9H7ClNO+ 1 180.0211 0.07 180.0933 C14H12+ 1 180.0934 -0.57 181.0648 C13H9O+ 2 181.0648 -0.23 183.0804 C13H11O+ 2 183.0804 -0.01 189.1386 C12H17N2+ 1 189.1386 -0.13 193.0753 C13H9N2+ 1 193.076 -3.86 193.089 C14H11N+ 1 193.0886 1.86 194.0965 C14H12N+ 1 194.0964 0.12 195.0688 C10H12ClN2+ 2 195.0684 2.45 199.0309 C13H8Cl+ 1 199.0309 -0.07 201.0466 C13H10Cl+ 1 201.0466 0.03 204.0811 C15H10N+ 1 204.0808 1.59 205.0884 C15H11N+ 1 205.0886 -1.03 206.0965 C15H12N+ 1 206.0964 0.41 207.1046 C15H13N+ 1 207.1043 1.59 213.0469 C14H10Cl+ 1 213.0466 1.48 215.062 C14H12Cl+ 1 215.0622 -0.9 216.0576 C13H11ClN+ 2 216.0575 0.59 228.0575 C14H11ClN+ 2 228.0575 0.16 240.0575 C15H11ClN+ 2 240.0575 0.03 242.0732 C15H13ClN+ 2 242.0731 0.23 256.0886 C16H15ClN+ 1 256.0888 -0.68 PK$NUM_PEAK: 66 PK$PEAK: m/z int. rel.int. 56.0495 294479.2 62 57.0573 9733.2 2 58.0652 746940.7 159 70.0651 417318.2 89 71.0604 9001 1 72.0808 139310.9 29 77.0387 7427.1 1 78.0464 136107 29 84.0682 53986.2 11 85.0886 15822.8 3 91.0542 62841.9 13 95.0491 12378.5 2 99.0917 401969.7 85 100.0995 16048.2 3 102.0465 12534 2 103.0542 407561.1 87 104.062 500452.8 106 105.0449 8878.1 1 105.07 30910.4 6 112.0074 11722.9 2 116.0495 115559.3 24 118.0652 12521 2 125.0153 87149.3 18 128.0495 142725.8 30 130.0651 107014.9 22 134.0602 26211.9 5 137.0153 169233.2 36 138.011 24683 5 138.023 223392.4 47 139.0057 11116.5 2 139.0307 23573.4 5 146.0601 97995.6 20 152.062 63834.3 13 153.0699 69549.4 14 154.0777 35067.9 7 161.1076 10282.8 2 162.011 13254.5 2 164.0263 71934.5 15 164.0628 7761 1 165.07 2723619.5 582 166.0777 4673607.5 999 167.0848 11570.7 2 178.0778 116038.5 24 179.0856 568034.6 121 180.0211 11301.9 2 180.0933 36820.2 7 181.0648 20870.7 4 183.0804 73870 15 189.1386 7190.1 1 193.0753 68873 14 193.089 283723.1 60 194.0965 31057.3 6 195.0688 7501.4 1 199.0309 120810.4 25 201.0466 594529.6 127 204.0811 19563.4 4 205.0884 24569.5 5 206.0965 420077.5 89 207.1046 10358.1 2 213.0469 12428.6 2 215.062 32612 6 216.0576 21282.2 4 228.0575 2556900.5 546 240.0575 938435.2 200 242.0732 207348.3 44 256.0886 7956.3 1 //