MassBank Record: MSBNK-Eawag_Additional_Specs-ET140202
ACCESSION: MSBNK-Eawag_Additional_Specs-ET140202
RECORD_TITLE: PAR_174.09141_15.0; LC-ESI-QFT; MS2; CE: 30; 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 Identification confirmed with Reference Standard synthesized at Eawag (Level 1)
COMMENT: INTERNAL_ID 1402
CH$NAME: PAR_174.09141_15.0
CH$NAME: Pargyline formamide
CH$COMPOUND_CLASS: N/A; Environmental Transformation Products
CH$FORMULA: C11H11NO
CH$EXACT_MASS: 173.0841
CH$SMILES: O=CN(CC#C)CC1=CC=CC=C1
CH$IUPAC: InChI=1S/C11H11NO/c1-2-8-12(10-13)9-11-6-4-3-5-7-11/h1,3-7,10H,8-9H2
CH$LINK: INCHIKEY
MOSRXMRJDACECK-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
29338402
CH$LINK: COMPTOX
DTXSID80891675
CH$LINK: PUBCHEM
CID:13658161
AC$INSTRUMENT: Q Exactive 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 30 (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$CHROMATOGRAPHY: RETENTION_TIME 15.0 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 60.0809
MS$FOCUSED_ION: PRECURSOR_M/Z 174.0913
MS$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: splash10-0006-9100000000-b5df58e4c9a87c75db9d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0387 C5H5+ 1 65.0386 1.74
68.0496 C4H6N+ 1 68.0495 1.53
91.0543 C7H7+ 1 91.0542 1.14
95.0857 C7H11+ 1 95.0855 2.24
96.0444 C5H6NO+ 1 96.0444 -0.21
96.0889 C2H12N2O2+ 1 96.0893 -4.26
104.0492 C7H6N+ 1 104.0495 -2.46
128.0622 C10H8+ 1 128.0621 0.85
129.07 C10H9+ 1 129.0699 1.27
174.0915 C11H12NO+ 1 174.0913 1.03
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
65.0387 2863 4
68.0496 6648.8 9
91.0543 697734.1 999
95.0857 5242.7 7
96.0444 16075.1 23
96.0889 17599.2 25
104.0492 1579 2
128.0622 5196 7
129.07 60328.1 86
174.0915 49022.4 70
//