ACCESSION: MSBNK-Eawag-EQ342005
RECORD_TITLE: N-desmethylpheniramine; LC-ESI-QFT; MS2; CE: 75; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3420
CH$NAME: N-desmethylpheniramine
CH$NAME: N-methyl-3-phenyl-3-pyridin-2-ylpropan-1-amine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C15H18N2
CH$EXACT_MASS: 226.14700
CH$SMILES: CNCCC(C1=CC=CC=C1)C2=CC=CC=N2
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: PUBCHEM
CID:161283
CH$LINK: INCHIKEY
GDCVFNAQLOMGMS-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
141676
CH$LINK: COMPTOX
DTXSID60891491
AC$INSTRUMENT: Q Exactive Plus 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 75 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 3.6 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 227.154
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$DATA_PROCESSING: WHOLE RMassBank 1.9.6
PK$SPLASH: splash10-014i-0900000000-b89ac9fdf1ee6bb10315
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0385 C5H5+ 1 65.0386 -1.79
80.0494 C5H6N+ 1 80.0495 -1.19
91.0542 C7H7+ 1 91.0542 -0.18
92.0494 C6H6N+ 1 92.0495 -0.6
93.0573 C6H7N+ 1 93.0573 0.1
94.0651 C6H8N+ 1 94.0651 -0.06
103.0541 C8H7+ 1 103.0542 -1.52
110.06 C6H8NO+ 1 110.06 -0.28
115.0542 C9H7+ 1 115.0542 -0.67
117.0572 C8H7N+ 1 117.0573 -0.43
117.0695 C9H9+ 1 117.0699 -3.05
118.0651 C8H8N+ 1 118.0651 -0.47
119.0729 C8H9N+ 1 119.073 -0.17
129.0697 C10H9+ 1 129.0699 -1.68
141.0701 C11H9+ 1 141.0699 1.3
166.0649 C12H8N+ 1 166.0651 -1.66
167.0729 C12H9N+ 1 167.073 -0.18
168.0807 C12H10N+ 1 168.0808 -0.51
180.0807 C13H10N+ 1 180.0808 -0.59
181.0885 C13H11N+ 1 181.0886 -0.39
193.0887 C14H11N+ 1 193.0886 0.67
194.0965 C14H12N+ 1 194.0964 0.12
195.1042 C14H13N+ 1 195.1043 -0.31
196.112 C14H14N+ 1 196.1121 -0.23
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
65.0385 1604305.2 4
80.0494 1193493.4 3
91.0542 70362656 185
92.0494 2448732.5 6
93.0573 993656.5 2
94.0651 1138390.2 3
103.0541 1323864.5 3
110.06 6139721 16
115.0542 1079709.6 2
117.0572 14891644 39
117.0695 1092723.9 2
118.0651 49941408 131
119.0729 12735854 33
129.0697 1242939.9 3
141.0701 1036745 2
166.0649 753035.5 1
167.0729 258047664 682
168.0807 377966432 999
180.0807 7394801.5 19
181.0885 5350114 14
193.0887 711132.2 1
194.0965 17815588 47
195.1042 6364676.5 16
196.112 291727648 771
//
