ACCESSION: MSBNK-Eawag_Additional_Specs-ET110004
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: splash10-014i-0900000000-59ba7c5dbbc8297f6d19
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0388 C5H5+ 1 65.0386 3.59
79.0541 C6H7+ 1 79.0542 -2.23
80.0496 C5H6N+ 1 80.0495 1.3
91.0542 C7H7+ 1 91.0542 -0.51
92.0492 C6H6N+ 1 92.0495 -2.56
93.0572 C6H7N+ 1 93.0573 -1.4
94.0651 C6H8N+ 1 94.0651 -0.38
103.0541 C8H7+ 1 103.0542 -1.71
110.0599 C6H8NO+ 1 110.06 -1.55
115.054 C9H7+ 1 115.0542 -1.88
117.0572 C8H7N+ 1 117.0573 -0.86
118.065 C8H8N+ 1 118.0651 -1.15
119.0729 C8H9N+ 1 119.073 -0.68
128.0617 C10H8+ 1 128.0621 -2.82
129.0699 C10H9+ 1 129.0699 0.1
141.0698 C11H9+ 1 141.0699 -0.26
167.073 C12H9N+ 1 167.073 0.47
168.0807 C12H10N+ 1 168.0808 -0.69
180.0807 C13H10N+ 1 180.0808 -0.2
181.0883 C13H11N+ 1 181.0886 -1.55
193.0882 C14H11N+ 1 193.0886 -2.13
194.0964 C14H12N+ 1 194.0964 -0.13
195.1041 C14H13N+ 1 195.1043 -1.03
196.112 C14H14N+ 1 196.1121 -0.44
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
65.0388 130135.7 4
79.0541 36488.2 1
80.0496 65700.3 2
91.0542 4646341 176
92.0492 115266.8 4
93.0572 93645.1 3
94.0651 38282.4 1
103.0541 82822.3 3
110.0599 431603 16
115.054 126539.2 4
117.0572 1153235.5 43
118.065 3508840.5 133
119.0729 810085.6 30
128.0617 32570.7 1
129.0699 81593.9 3
141.0698 80737.7 3
167.073 19713372 749
168.0807 26276868 999
180.0807 538021.2 20
181.0883 374166.7 14
193.0882 81965.4 3
194.0964 1158150.9 44
195.1041 432402.3 16
196.112 18421230 700
//
