ACCESSION: MSBNK-Eawag_Additional_Specs-ET140306
RECORD_TITLE: PAR_146.0966_8.3; 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, 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 Probable structure via diagnostic evidence, tentative identification (Level 2b)
COMMENT: INTERNAL_ID 1403
CH$NAME: PAR_146.0966_8.3
CH$NAME: N-propargylbenzylamine
CH$NAME: N-benzylprop-2-yn-1-amine
CH$COMPOUND_CLASS: N/A; Environmental Transformation Products
CH$FORMULA: C10H11N
CH$EXACT_MASS: 145.0891
CH$SMILES: C#CCNCC1=CC=CC=C1
CH$IUPAC: InChI=1S/C10H11N/c1-2-8-11-9-10-6-4-3-5-7-10/h1,3-7,11H,8-9H2
CH$LINK: CAS
1197-51-9
CH$LINK: PUBCHEM
CID:99277
CH$LINK: INCHIKEY
LDYBFSGEBHSTOQ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
89687
CH$LINK: COMPTOX
DTXSID40152552
AC$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 90 (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$CHROMATOGRAPHY: RETENTION_TIME 8.3 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 61.0285
MS$FOCUSED_ION: PRECURSOR_M/Z 146.0964
MS$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: splash10-0006-9000000000-c4edd9e2a8e7ad1e3f97
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0545 C4H7+ 1 55.0542 4.6
58.0652 C3H8N+ 1 58.0651 1.62
65.0387 C5H5+ 1 65.0386 1.9
69.0696 C5H9+ 1 69.0699 -3.86
72.0446 C3H6NO+ 1 72.0444 3.33
72.0809 C4H10N+ 1 72.0808 1.72
82.0653 C5H8N+ 1 82.0651 2.49
86.0601 C4H8NO+ 1 86.06 1.16
91.0543 C7H7+ 1 91.0542 0.81
100.0755 C5H10NO+ 1 100.0757 -1.8
117.0572 C8H7N+ 1 117.0573 -0.43
118.0651 C8H8N+ 1 118.0651 -0.05
128.0623 C10H8+ 1 128.0621 1.78
129.0701 C10H9+ 1 129.0699 2.04
155.0608 C10H7N2+ 1 155.0604 2.61
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
55.0545 1907.3 3
58.0652 1936.4 3
65.0387 72109.6 117
69.0696 1288.8 2
72.0446 1778 2
72.0809 4665.4 7
82.0653 8299.7 13
86.0601 7399.8 12
91.0543 613867.3 999
100.0755 8032.2 13
117.0572 1629.6 2
118.0651 1751.7 2
128.0623 26357.9 42
129.0701 4614.9 7
155.0608 5431 8
//
