ACCESSION: MSBNK-Eawag_Additional_Specs-ET140101
RECORD_TITLE: PAR_176.1070_9.1; LC-ESI-QFT; MS2; CE: 15-90; 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 Transformation product with Reference Standard (Level 1)
COMMENT: INTERNAL_ID 1401
CH$NAME: PAR_176.1070_9.1
CH$NAME: Pargyline N-oxide
CH$NAME: N-benzyl-N-methylprop-2-yn-1-amine oxide
CH$COMPOUND_CLASS: N/A; Environmental Reference Standard
CH$FORMULA: C11H13NO
CH$EXACT_MASS: 175.0997
CH$SMILES: C[N+]([O-])(CC#C)CC1=CC=CC=C1
CH$IUPAC: InChI=1S/C11H13NO/c1-3-9-12(2,13)10-11-7-5-4-6-8-11/h1,4-8H,9-10H2,2H3
CH$LINK: CAS
74796-01-3
CH$LINK: PUBCHEM
CID:173313
CH$LINK: INCHIKEY
NZCJCBZLNHDNCR-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
151316
CH$LINK: COMPTOX
DTXSID30891509
AC$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 15, 30, 45, 60, 70 or 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$CHROMATOGRAPHY: RETENTION_TIME 9.3 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 176.1074
MS$FOCUSED_ION: PRECURSOR_M/Z 176.107
MS$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-ee883b29d0cb504b9032
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0388 C5H5+ 1 65.0386 3.44
79.0545 C6H7+ 1 79.0542 3.33
82.0655 C5H8N+ 1 82.0651 4.2
84.0446 C4H6NO+ 1 84.0444 2.61
90.0466 C7H6+ 1 90.0464 1.76
91.0544 C7H7+ 1 91.0542 2.23
107.0494 C7H7O+ 1 107.0491 2.23
117.0701 C9H9+ 1 117.0699 1.91
118.078 C9H10+ 1 118.0777 2.1
129.0701 C10H9+ 1 129.0699 1.65
131.0859 C10H11+ 1 131.0855 2.69
143.0732 C10H9N+ 1 143.073 1.81
158.0968 C11H12N+ 1 158.0964 2.56
159.1048 C11H13N+ 1 159.1043 3.2
176.1074 C11H14NO+ 1 176.107 2.16
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
60.0449 2853922.5 17
65.0388 620443.3 3
79.0545 646901.6 3
82.0655 607726.4 3
84.0446 1100302.6 6
90.0466 219666.3 1
91.0544 164918880 999
107.0494 873969.1 5
117.0701 702912.9 4
118.078 232556.4 1
129.0701 1436922.9 8
131.0859 432800.7 2
143.0732 631209.7 3
158.0968 838653.3 5
159.1048 2915512.2 17
176.1074 25987850 157
//
