ACCESSION: MSBNK-Eawag-EQ342007
RECORD_TITLE: N-desmethylpheniramine; LC-ESI-QFT; MS2; CE: 120; 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 120 (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-1900000000-3d109c1ad48053bba8eb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 -1.03
51.0229 C4H3+ 1 51.0229 -0.91
63.0229 C5H3+ 1 63.0229 -1.06
65.0385 C5H5+ 1 65.0386 -0.56
66.0463 C5H6+ 1 66.0464 -1.69
77.0384 C6H5+ 1 77.0386 -2.16
78.0338 C5H4N+ 1 78.0338 -0.84
79.0415 C5H5N+ 1 79.0417 -1.4
80.0493 C5H6N+ 1 80.0495 -1.69
89.0384 C7H5+ 1 89.0386 -2.32
90.0464 C7H6+ 1 90.0464 0.09
91.0542 C7H7+ 1 91.0542 -0.18
92.0494 C6H6N+ 1 92.0495 -0.5
93.0573 C6H7N+ 1 93.0573 -0.01
94.0651 C6H8N+ 1 94.0651 -0.7
95.0491 C6H7O+ 1 95.0491 -0.64
96.0443 C5H6NO+ 1 96.0444 -0.52
103.0541 C8H7+ 1 103.0542 -0.94
104.0494 C7H6N+ 1 104.0495 -0.44
105.0446 C6H5N2+ 1 105.0447 -0.9
110.06 C6H8NO+ 1 110.06 -0.28
115.0542 C9H7+ 1 115.0542 -0.14
116.0495 C8H6N+ 1 116.0495 0.47
116.0621 C9H8+ 1 116.0621 0.07
117.0573 C8H7N+ 1 117.0573 -0.26
118.065 C8H8N+ 1 118.0651 -0.64
119.0729 C8H9N+ 1 119.073 -0.09
128.0494 C9H6N+ 1 128.0495 -0.9
128.0621 C10H8+ 1 128.0621 0.06
129.0447 C8H5N2+ 1 129.0447 -0.27
130.0651 C9H8N+ 1 130.0651 -0.12
134.0601 C8H8NO+ 1 134.06 0.82
139.0542 C11H7+ 1 139.0542 -0.12
140.0496 C10H6N+ 1 140.0495 1.17
140.062 C11H8+ 1 140.0621 -0.58
141.0699 C11H9+ 1 141.0699 -0.19
146.0598 C9H8NO+ 1 146.06 -1.58
152.0619 C12H8+ 1 152.0621 -0.73
153.07 C12H9+ 1 153.0699 1
154.0652 C11H8N+ 1 154.0651 0.74
165.0579 C12H7N+ 1 165.0573 3.63
165.07 C13H9+ 1 165.0699 0.75
166.0651 C12H8N+ 1 166.0651 0.09
167.0729 C12H9N+ 1 167.073 -0.42
168.0807 C12H10N+ 1 168.0808 -0.51
179.0724 C13H9N+ 1 179.073 -3.35
180.0807 C13H10N+ 1 180.0808 -0.53
181.0885 C13H11N+ 1 181.0886 -0.72
184.0755 C12H10NO+ 1 184.0757 -0.76
192.0808 C14H10N+ 1 192.0808 0.23
193.0885 C14H11N+ 1 193.0886 -0.26
194.0964 C14H12N+ 1 194.0964 -0.08
196.1117 C14H14N+ 1 196.1121 -1.76
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
50.0151 735404.9 1
51.0229 841799.6 1
63.0229 829179.2 1
65.0385 29932716 54
66.0463 902166.7 1
77.0384 1516923.9 2
78.0338 4041926 7
79.0415 905132.3 1
80.0493 1193449.8 2
89.0384 2096783 3
90.0464 4403554.5 8
91.0542 94256712 171
92.0494 3961810.5 7
93.0573 8571775 15
94.0651 1417268.9 2
95.0491 1880294.1 3
96.0443 5272310.5 9
103.0541 3480229 6
104.0494 3849893.8 7
105.0446 1614933.8 2
110.06 4863621 8
115.0542 15412185 28
116.0495 1375267.1 2
116.0621 680512.7 1
117.0573 54900692 100
118.065 131661152 240
119.0729 6032532 11
128.0494 4589667.5 8
128.0621 1749426.5 3
129.0447 883572.2 1
130.0651 773072 1
134.0601 727562.9 1
139.0542 13070427 23
140.0496 2500501.8 4
140.062 12105654 22
141.0699 4654199.5 8
146.0598 1170858.1 2
152.0619 2178691.8 3
153.07 687566.2 1
154.0652 630954.4 1
165.0579 557745.7 1
165.07 666437.9 1
166.0651 57922480 105
167.0729 547678144 999
168.0807 50847764 92
179.0724 1031400.1 1
180.0807 13758786 25
181.0885 719344.3 1
184.0755 787765.1 1
192.0808 2701873.8 4
193.0885 6105790 11
194.0964 16046603 29
196.1117 1648471.1 3
//
