ACCESSION: MSBNK-Eawag-EQ342006
RECORD_TITLE: N-desmethylpheniramine; LC-ESI-QFT; MS2; CE: 90; 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 90 (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-ae4acc69a934c5788455
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0385 C5H5+ 1 65.0386 -0.72
78.0337 C5H4N+ 1 78.0338 -1.48
79.0542 C6H7+ 1 79.0542 -0.84
80.0493 C5H6N+ 1 80.0495 -1.94
91.0542 C7H7+ 1 91.0542 -0.29
92.0494 C6H6N+ 1 92.0495 -0.5
93.0573 C6H7N+ 1 93.0573 -0.11
94.0652 C6H8N+ 1 94.0651 0.36
96.0442 C5H6NO+ 1 96.0444 -1.77
103.0541 C8H7+ 1 103.0542 -1.23
104.0495 C7H6N+ 1 104.0495 0.04
105.0573 C7H7N+ 1 105.0573 -0.1
110.06 C6H8NO+ 1 110.06 -0.55
115.0542 C9H7+ 1 115.0542 0.12
116.0495 C8H6N+ 1 116.0495 0.38
117.0572 C8H7N+ 1 117.0573 -0.43
117.0697 C9H9+ 1 117.0699 -1.68
118.065 C8H8N+ 1 118.0651 -0.64
119.0729 C8H9N+ 1 119.073 -0.26
128.0494 C9H6N+ 1 128.0495 -0.51
128.0621 C10H8+ 1 128.0621 0.06
129.0698 C10H9+ 1 129.0699 -0.59
139.054 C11H7+ 1 139.0542 -1.92
140.0619 C11H8+ 1 140.0621 -0.8
141.0699 C11H9+ 1 141.0699 0.02
152.062 C12H8+ 1 152.0621 -0.47
166.065 C12H8N+ 1 166.0651 -1.06
167.0729 C12H9N+ 1 167.073 -0.36
168.0807 C12H10N+ 1 168.0808 -0.69
178.0776 C14H10+ 1 178.0777 -0.68
180.0806 C13H10N+ 1 180.0808 -0.7
181.0885 C13H11N+ 1 181.0886 -0.72
193.0884 C14H11N+ 1 193.0886 -0.78
194.0964 C14H12N+ 1 194.0964 -0.18
195.1041 C14H13N+ 1 195.1043 -1.03
196.1121 C14H14N+ 1 196.1121 -0.13
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
65.0385 7893744.5 16
78.0337 1381875.1 2
79.0542 671951.1 1
80.0493 1818841.9 3
91.0542 109658376 225
92.0494 4961554 10
93.0573 4226420.5 8
94.0652 1134717.9 2
96.0442 1902741.2 3
103.0541 2747245.2 5
104.0495 1011445.4 2
105.0573 666455 1
110.06 8567218 17
115.0542 3696562.5 7
116.0495 607746.8 1
117.0572 35685788 73
117.0697 2253820.5 4
118.065 87696920 180
119.0729 18371178 37
128.0494 988507.1 2
128.0621 891592.6 1
129.0698 975428.6 2
139.054 809983.7 1
140.0619 557595.4 1
141.0699 3199169.2 6
152.062 671729.2 1
166.065 4119003.5 8
167.0729 486315904 999
168.0807 324987360 667
178.0776 721400.8 1
180.0806 13920993 28
181.0885 4751520 9
193.0884 3646846.8 7
194.0964 27061698 55
195.1041 3766866.2 7
196.1121 75635248 155
//
