ACCESSION: MSBNK-Eawag-EQ300508
RECORD_TITLE: Pheniramine; LC-ESI-QFT; MS2; CE: 150; 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 3005
CH$NAME: Pheniramine
CH$NAME: N,N-dimethyl-3-phenyl-3-pyridin-2-ylpropan-1-amine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C16H20N2
CH$EXACT_MASS: 240.16265
CH$SMILES: CN(C)CCC(C1=CC=CC=C1)C2=CC=CC=N2
CH$IUPAC: InChI=1S/C16H20N2/c1-18(2)13-11-15(14-8-4-3-5-9-14)16-10-6-7-12-17-16/h3-10,12,15H,11,13H2,1-2H3
CH$LINK: CAS
86-21-5
CH$LINK: CHEBI
308661
CH$LINK: PUBCHEM
CID:4761
CH$LINK: INCHIKEY
IJHNSHDBIRRJRN-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
4597
CH$LINK: COMPTOX
DTXSID0023454
AC$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 150 (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$CHROMATOGRAPHY: RETENTION_TIME 3.7 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 241.1697
MS$FOCUSED_ION: PRECURSOR_M/Z 241.1699
MS$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-2900000000-c38a45f14fb4ab5b1687
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 0.37
51.0229 C4H3+ 1 51.0229 0.07
53.0022 C3HO+ 1 53.0022 -0.02
53.0386 C4H5+ 1 53.0386 0.25
62.015 C5H2+ 1 62.0151 -1.15
63.0229 C5H3+ 1 63.0229 -1.06
65.0386 C5H5+ 1 65.0386 0.21
66.0464 C5H6+ 1 66.0464 0.28
67.0416 C4H5N+ 1 67.0417 -0.16
75.0228 C6H3+ 1 75.0229 -2.35
77.0385 C6H5+ 1 77.0386 -0.47
78.0338 C5H4N+ 1 78.0338 -0.07
79.0416 C5H5N+ 1 79.0417 -0.51
80.0494 C5H6N+ 1 80.0495 -1.07
88.0307 C7H4+ 1 88.0308 -0.36
89.0386 C7H5+ 1 89.0386 0.04
90.0465 C7H6+ 1 90.0464 0.76
91.0543 C7H7+ 1 91.0542 0.48
92.0495 C6H6N+ 1 92.0495 0.26
93.0574 C6H7N+ 1 93.0573 0.64
94.0651 C6H8N+ 1 94.0651 0.05
95.0492 C6H7O+ 1 95.0491 0.2
96.0444 C5H6NO+ 1 96.0444 -0.21
101.0385 C8H5+ 1 101.0386 -0.36
102.0464 C8H6+ 1 102.0464 -0.02
103.0542 C8H7+ 1 103.0542 -0.06
104.0495 C7H6N+ 1 104.0495 0.33
105.0447 C6H5N2+ 1 105.0447 -0.33
110.0601 C6H8NO+ 1 110.06 0.45
113.0386 C9H5+ 1 113.0386 -0.15
114.0464 C9H6+ 1 114.0464 0.16
115.0543 C9H7+ 1 115.0542 0.38
116.0495 C8H6N+ 1 116.0495 0.04
116.062 C9H8+ 1 116.0621 -0.19
117.0573 C8H7N+ 1 117.0573 0.25
118.0651 C8H8N+ 1 118.0651 0.04
119.073 C8H9N+ 1 119.073 0.58
126.0463 C10H6+ 1 126.0464 -0.65
127.0416 C9H5N+ 1 127.0417 -0.48
127.0541 C10H7+ 1 127.0542 -0.84
128.0495 C9H6N+ 1 128.0495 -0.12
128.0621 C10H8+ 1 128.0621 0.3
129.0446 C8H5N2+ 1 129.0447 -0.58
130.0651 C9H8N+ 1 130.0651 -0.35
132.057 C9H8O+ 1 132.057 0.18
134.06 C8H8NO+ 1 134.06 -0.38
138.0463 C11H6+ 1 138.0464 -0.37
139.0543 C11H7+ 1 139.0542 0.31
140.0495 C10H6N+ 1 140.0495 0.46
140.062 C11H8+ 1 140.0621 -0.23
141.0575 C10H7N+ 1 141.0573 1.34
141.0699 C11H9+ 1 141.0699 0.09
146.0601 C9H8NO+ 1 146.06 0.2
152.0621 C12H8+ 1 152.0621 0.45
153.0572 C11H7N+ 1 153.0573 -0.72
153.0701 C12H9+ 1 153.0699 1.65
154.0654 C11H8N+ 1 154.0651 1.78
155.0604 C10H7N2+ 1 155.0604 0.16
164.0493 C12H6N+ 1 164.0495 -1.31
165.0574 C12H7N+ 1 165.0573 0.48
165.07 C13H9+ 1 165.0699 0.5
166.0652 C12H8N+ 1 166.0651 0.51
167.073 C12H9N+ 1 167.073 0.18
168.0808 C12H10N+ 1 168.0808 0.14
169.0648 C12H9O+ 1 169.0648 -0.01
178.0653 C13H8N+ 1 178.0651 0.81
179.0731 C13H9N+ 1 179.073 0.83
180.0809 C13H10N+ 1 180.0808 0.52
183.0677 C12H9NO+ 1 183.0679 -0.9
184.0757 C12H10NO+ 1 184.0757 -0.06
191.0729 C14H9N+ 1 191.073 -0.27
192.0808 C14H10N+ 1 192.0808 0.18
193.0887 C14H11N+ 1 193.0886 0.57
194.0966 C14H12N+ 1 194.0964 0.74
PK$NUM_PEAK: 74
PK$PEAK: m/z int. rel.int.
50.0151 1585291.8 8
51.0229 1986809.1 10
53.0022 633176.7 3
53.0386 805183 4
62.015 237303.9 1
63.0229 1952325.2 10
65.0386 30891266 166
66.0464 1878611.5 10
67.0416 207689 1
75.0228 844400.8 4
77.0385 1541027.6 8
78.0338 5611908 30
79.0416 1154445.8 6
80.0494 611550.5 3
88.0307 544826.7 2
89.0386 8551147 46
90.0465 9212375 49
91.0543 47918224 258
92.0495 2190232.5 11
93.0574 6109486 32
94.0651 512241.1 2
95.0492 3023270 16
96.0444 6300437 33
101.0385 229391.6 1
102.0464 875041.8 4
103.0542 1024239.9 5
104.0495 2795512 15
105.0447 1398721.8 7
110.0601 1082901.4 5
113.0386 837571.1 4
114.0464 1655793.4 8
115.0543 18361308 98
116.0495 1770519.5 9
116.062 794589.4 4
117.0573 39238492 211
118.0651 74435488 400
119.073 646166.9 3
126.0463 478803.7 2
127.0416 210436.4 1
127.0541 436399 2
128.0495 4092953.5 22
128.0621 1275129.4 6
129.0446 1109208.5 5
130.0651 566475.8 3
132.057 523188.7 2
134.06 402853 2
138.0463 453101.2 2
139.0543 59520080 320
140.0495 16438775 88
140.062 16022838 86
141.0575 1935827.9 10
141.0699 2455135 13
146.0601 1018611.9 5
152.0621 3534035.8 19
153.0572 206120 1
153.0701 762675.5 4
154.0654 755884.2 4
155.0604 440577.5 2
164.0493 720432.9 3
165.0574 1561441 8
165.07 1184132.4 6
166.0652 101699032 547
167.073 185527008 999
168.0808 3525561.5 18
169.0648 571307.4 3
178.0653 785403.7 4
179.0731 915567.1 4
180.0809 4200336 22
183.0677 212135 1
184.0757 1281740.5 6
191.0729 1302106.4 7
192.0808 2159857.5 11
193.0887 3557988.2 19
194.0966 2842584.5 15
//
