ACCESSION: MSBNK-Eawag_Additional_Specs-ET161205
RECORD_TITLE: PRI_303.1340_15.8; 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, R.; Meier, U.; Schymanski, E. L.; Kohler, H.-P. E.; Helbling, D. E.; Derrer, S.; Rentsch, D.; Fenner, K. Systematic Exploration of Biotransformation Reactions of Amine-Containing Micropollutants in Activated Sludge. Environmental Science & Technology 2016, 50 (6), 2908–20. DOI:10.1021/acs.est.5b05186
COMMENT: CONFIDENCE Tentative identification: most likely structure (Level 3)
COMMENT: INTERNAL_ID 1612
CH$NAME: PRI_303.1340_15.8
CH$COMPOUND_CLASS: N/A; Environmental Transformation Products
CH$FORMULA: C16H18N2O4
CH$EXACT_MASS: 302.1267
CH$SMILES: COC1=CC2=CC=CN=C2C(=C1)N(C=O)C(C)CCC(O)=O
CH$IUPAC: InChI=1S/C16H18N2O4/c1-11(5-6-15(20)21)18(10-19)14-9-13(22-2)8-12-4-3-7-17-16(12)14/h3-4,7-11H,5-6H2,1-2H3,(H,20,21)
CH$LINK: INCHIKEY
HWLCTPIUUFQVEK-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID10891603
CH$LINK: PUBCHEM
CID:133052762
AC$INSTRUMENT: Q Exactive Plus 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 75 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Atlantis T3 3um, 3.0x150mm, 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$CHROMATOGRAPHY: RETENTION_TIME 15.4 min
AC$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$FOCUSED_ION: PRECURSOR_M/Z 303.1339
MS$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: splash10-00di-1910000000-c5155879cf51b035329f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0543 C4H7+ 1 55.0542 0.79
57.0699 C4H9+ 1 57.0699 1.11
59.049 C3H7O+ 1 59.0491 -1.88
83.049 C5H7O+ 1 83.0491 -1.58
91.0543 C7H7+ 1 91.0542 0.7
105.0698 C8H9+ 1 105.0699 -0.92
116.0492 C8H6N+ 1 116.0495 -2.37
128.0618 C10H8+ 1 128.0621 -1.81
129.0701 C10H9+ 1 129.0699 1.42
131.0239 C7H3N2O+ 1 131.024 -0.38
134.0599 C8H8NO+ 1 134.06 -0.75
142.0528 C9H6N2+ 1 142.0525 1.69
143.0603 C9H7N2+ 1 143.0604 -0.73
144.0687 C9H8N2+ 1 144.0682 3.2
147.0556 C8H7N2O+ 1 147.0553 2.25
160.0631 C9H8N2O+ 1 160.0631 0.1
171.0552 C10H7N2O+ 1 171.0553 -0.52
203.0813 C11H11N2O2+ 1 203.0815 -0.81
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
55.0543 17387.5 191
57.0699 1541.5 16
59.049 2050.8 22
83.049 3392.2 37
91.0543 3507.6 38
105.0698 1532.4 16
116.0492 3201.8 35
128.0618 895.7 9
129.0701 2014.6 22
131.0239 3302.8 36
134.0599 3500.2 38
142.0528 1610.7 17
143.0603 7912.6 87
144.0687 1084.5 11
147.0556 4262.4 46
160.0631 10315.5 113
171.0552 90787 999
203.0813 15408.7 169
//
