MassBank Record: ET180105



 SPI_328.2483_12.0; LC-ESI-QFT; MS2; CE: 75; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure

ACCESSION: ET180105
RECORD_TITLE: SPI_328.2483_12.0; 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 1801

CH$NAME: SPI_328.2483_12.0 CH$COMPOUND_CLASS: N/A; Environmental Transformation Products CH$FORMULA: C18H33NO4 CH$EXACT_MASS: 327.2410 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 11.9 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 328.2482 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$SPLASH: splash10-0udi-4900000000-3f6212bd03834f29d8e0 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 53.0022 C3HO+ 1 53.0022 0.92 55.0543 C4H7+ 1 55.0542 0.42 56.0495 C3H6N+ 1 56.0495 0.26 57.0573 C3H7N+ 1 57.0573 -0.36 57.0698 C4H9+ 1 57.0699 -0.64 58.0652 C3H8N+ 1 58.0651 0.42 59.0492 C3H7O+ 1 59.0491 0.83 67.0542 C5H7+ 1 67.0542 -0.7 70.065 C4H8N+ 1 70.0651 -2.22 72.0807 C4H10N+ 1 72.0808 -0.36 74.06 C3H8NO+ 1 74.06 -0.41 79.0543 C6H7+ 1 79.0542 1.18 81.0699 C6H9+ 1 81.0699 -0.33 84.0808 C5H10N+ 1 84.0808 0.17 86.0964 C5H12N+ 1 86.0964 -0.07 91.0542 C7H7+ 1 91.0542 -0.84 92.0579 C2H8N2O2+ 1 92.058 -1.83 93.07 C7H9+ 1 93.0699 0.79 95.0856 C7H11+ 1 95.0855 0.45 98.0965 C6H12N+ 1 98.0964 0.45 100.112 C6H14N+ 1 100.1121 -0.66 102.0913 C5H12NO+ 1 102.0913 -0.89 116.1071 C6H14NO+ 1 116.107 1.03 123.1168 C9H15+ 1 123.1168 -0.3 126.1276 C8H16N+ 1 126.1277 -0.68 128.1433 C8H18N+ 1 128.1434 -0.28 144.1383 C8H18NO+ 1 144.1383 -0.14 167.0728 C12H9N+ 1 167.073 -0.66 169.0841 C7H11N3O2+ 1 169.0846 -2.77 196.112 C14H14N+ 1 196.1121 -0.49 PK$NUM_PEAK: 31 PK$PEAK: m/z int. rel.int. 53.0022 69974.3 2 55.0543 29315.4 1 56.0495 357970.3 13 57.0573 26004 1 57.0698 72669.6 2 58.0652 5869637.5 227 59.0492 89433.7 3 67.0542 157112 6 70.065 82678.1 3 72.0807 9401174 364 74.06 40120.9 1 79.0543 56139 2 81.0699 308334.7 11 84.0808 901570.4 34 86.0964 336510.2 13 91.0542 109325 4 92.0579 61881.1 2 93.07 34002.3 1 95.0856 33411 1 98.0965 174453.4 6 100.112 25784390 999 102.0913 1085825.9 42 116.1071 75134 2 123.1168 73681.1 2 126.1276 334451.7 12 128.1433 45280.5 1 144.1383 5935345.5 229 167.0728 242507.2 9 168.0781 510048.5938 19 169.0841 549246.6 21 196.112 207947 8 //