ACCESSION: MSBNK-Eawag_Additional_Specs-ET110003
RECORD_TITLE: NPE_227.1543_9.6; 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 Parent Substance with Reference Standard (Level 1)
COMMENT: INTERNAL_ID 1100
CH$NAME: NPE_227.1543_9.6
CH$NAME: N-desmethylpheniramine
CH$NAME: N-methyl-3-phenyl-3-pyridin-2-ylpropan-1-amine
CH$COMPOUND_CLASS: N/A; Environmental Reference Standard
CH$FORMULA: C15H18N2
CH$EXACT_MASS: 226.1470
CH$SMILES: CNCCC(C1=CC=CC=C1)C1=NC=CC=C1
CH$IUPAC: InChI=1S/C15H18N2/c1-16-12-10-14(13-7-3-2-4-8-13)15-9-5-6-11-17-15/h2-9,11,14,16H,10,12H2,1H3
CH$LINK: CAS
22272-23-7
CH$LINK: PUBCHEM
CID:161283
CH$LINK: INCHIKEY
GDCVFNAQLOMGMS-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
141676
CH$LINK: COMPTOX
DTXSID60891491
AC$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$CHROMATOGRAPHY: RETENTION_TIME 9.9 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 227.1543
MS$FOCUSED_ION: PRECURSOR_M/Z 227.1543
MS$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: splash10-00kb-0900000000-a31ef375a30ab61a64ab
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
91.0542 C7H7+ 1 91.0542 -0.62
110.0597 C6H8NO+ 1 110.06 -2.64
117.0572 C8H7N+ 1 117.0573 -0.95
118.0649 C8H8N+ 1 118.0651 -1.74
119.073 C8H9N+ 1 119.073 0.67
129.0697 C10H9+ 1 129.0699 -1.14
166.0648 C12H8N+ 1 166.0651 -2.26
167.0729 C12H9N+ 1 167.073 -0.18
168.0806 C12H10N+ 1 168.0808 -0.81
180.0808 C13H10N+ 1 180.0808 0.3
181.0882 C13H11N+ 1 181.0886 -2.43
194.0964 C14H12N+ 1 194.0964 0.02
195.1047 C14H13N+ 1 195.1043 2.1
196.112 C14H14N+ 1 196.1121 -0.64
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
91.0542 1905927.8 40
110.0597 145332.7 3
117.0572 331646.7 7
118.0649 1640821.4 34
119.073 328691.9 6
129.0697 66799.3 1
166.0648 63557.3 1
167.0729 8522238 180
168.0806 16841810 356
180.0808 195636.9 4
181.0882 206370.2 4
194.0964 564685.4 11
195.1047 360915.6 7
196.112 47163724 999
//
