ACCESSION: MSBNK-Eawag-EQ365709
RECORD_TITLE: Cimaterol; LC-ESI-QFT; MS2; CE: 180; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag and Thomaidis N, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3657
CH$NAME: Cimaterol
CH$NAME: 2-amino-5-[1-hydroxy-2-(propan-2-ylamino)ethyl]benzonitrile
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C12H17N3O
CH$EXACT_MASS: 219.13716
CH$SMILES: CC(C)NCC(C1=CC(=C(C=C1)N)C#N)O
CH$IUPAC: InChI=1S/C12H17N3O/c1-8(2)15-7-12(16)9-3-4-11(14)10(5-9)6-13/h3-5,8,12,15-16H,7,14H2,1-2H3
CH$LINK: CAS
5570-78-5
CH$LINK: PUBCHEM
CID:2755
CH$LINK: INCHIKEY
BUXRLJCGHZZYNE-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
2653
CH$LINK: COMPTOX
DTXSID2045652
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$MASS_SPECTROMETRY: COLLISION_ENERGY 180 (nominal)
AC$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 1.5 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 220.1439
MS$FOCUSED_ION: PRECURSOR_M/Z 220.1444
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$SPLASH: splash10-03dr-9100000000-bd5276ed94469bc484a0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 0.57
51.023 C4H3+ 1 51.0229 0.46
52.0182 C3H2N+ 1 52.0182 0.09
53.0022 C3HO+ 1 53.0022 0.36
53.0386 C4H5+ 1 53.0386 0.06
53.9975 C2NO+ 1 53.9974 0.37
54.0338 C3H4N+ 1 54.0338 -0.29
55.0179 C3H3O+ 1 55.0178 0.34
61.0073 C5H+ 1 61.0073 -0.11
62.0151 C5H2+ 1 62.0151 -0.19
63.0229 C5H3+ 1 63.0229 -0.1
64.0182 C4H2N+ 1 64.0182 -0.4
64.0307 C5H4+ 1 64.0308 -0.02
65.026 C4H3N+ 1 65.026 -0.16
65.0386 C5H5+ 1 65.0386 -0.1
66.0338 C4H4N+ 1 66.0338 -0.69
66.0464 C5H6+ 1 66.0464 -0.33
67.0416 C4H5N+ 1 67.0417 -0.31
67.9892 C3O2+ 1 67.9893 -0.75
74.015 C6H2+ 1 74.0151 -0.97
75.0229 C6H3+ 1 75.0229 -0.62
76.0181 C5H2N+ 1 76.0182 -0.86
76.0307 C6H4+ 1 76.0308 -0.81
77.0385 C6H5+ 1 77.0386 -0.86
78.0338 C5H4N+ 1 78.0338 -0.2
78.0464 C6H6+ 1 78.0464 -0.66
79.0417 C5H5N+ 1 79.0417 0.5
79.0542 C6H7+ 1 79.0542 -0.97
80.0494 C5H6N+ 1 80.0495 -0.82
81.0335 C5H5O+ 1 81.0335 -0.26
87.023 C7H3+ 1 87.0229 0.38
88.0181 C6H2N+ 1 88.0182 -0.4
88.0307 C7H4+ 1 88.0308 -0.36
89.0386 C7H5+ 1 89.0386 -0.19
90.0338 C6H4N+ 1 90.0338 0.16
90.0464 C7H6+ 1 90.0464 0.43
91.0417 C6H5N+ 1 91.0417 -0.01
92.0369 C5H4N2+ 1 92.0369 0.11
92.0495 C6H6N+ 1 92.0495 -0.17
93.0574 C6H7N+ 1 93.0573 0.96
94.0414 C6H6O+ 1 94.0413 1.32
95.0491 C6H7O+ 1 95.0491 -0.01
96.0444 C5H6NO+ 1 96.0444 -0.31
99.0229 C8H3+ 1 99.0229 -0.27
100.0182 C7H2N+ 1 100.0182 0.05
102.0337 C7H4N+ 1 102.0338 -0.74
103.0417 C7H5N+ 1 103.0417 -0.01
104.0494 C7H6N+ 1 104.0495 -0.34
105.0447 C6H5N2+ 1 105.0447 0.05
106.0652 C7H8N+ 1 106.0651 0.23
108.0444 C6H6NO+ 1 108.0444 0.37
114.0338 C8H4N+ 1 114.0338 0.13
115.0417 C8H5N+ 1 115.0417 -0.01
116.0494 C8H6N+ 1 116.0495 -0.22
117.0448 C7H5N2+ 1 117.0447 0.47
117.0574 C8H7N+ 1 117.0573 0.68
118.0525 C7H6N2+ 1 118.0525 -0.25
129.0447 C8H5N2+ 1 129.0447 0.04
130.04 C7H4N3+ 1 130.04 0.36
131.0604 C8H7N2+ 1 131.0604 0.27
133.0522 C8H7NO+ 1 133.0522 -0.42
134.0599 C8H8NO+ 1 134.06 -0.75
141.0447 C9H5N2+ 1 141.0447 -0.46
142.0526 C9H6N2+ 1 142.0525 0.28
143.0605 C9H7N2+ 1 143.0604 0.95
144.0558 C8H6N3+ 1 144.0556 0.95
PK$NUM_PEAK: 67
PK$PEAK: m/z int. rel.int.
50.0151 2140270 56
51.023 5067391.5 134
52.0182 954280.7 25
53.0022 1124384.5 29
53.0386 1605504 42
53.9975 334538.9 8
54.0338 275076.5 7
55.0179 89140.9 2
61.0073 809287.8 21
62.0151 4530531 120
63.0229 35428012 940
64.0182 2373442 62
64.0307 1866020.2 49
65.026 1035994 27
65.0386 3031335 80
66.0338 429474.7 11
66.0464 308599.6 8
67.0416 545630.5 14
67.9892 281432.1 7
74.015 646011.4 17
75.0229 1610717.9 42
76.0181 883856.6 23
76.0307 319515.1 8
77.0385 4781728 126
78.0338 1743750.1 46
78.0464 494752 13
79.0417 96695.4 2
79.0542 467793.2 12
80.0494 842187 22
81.0335 398917.3 10
87.023 365137.3 9
88.0181 1129019.2 29
88.0307 2524260.8 66
89.0386 37644496 999
90.0338 3645021.2 96
90.0464 978237.3 25
91.0417 5597659 148
92.0369 180960.3 4
92.0495 324824.4 8
93.0574 115270.1 3
94.0414 77741.2 2
95.0491 4926693.5 130
96.0444 1178470.2 31
98.015 387735.9063 10
99.0229 304348.7 8
100.0182 716121.1 19
102.0337 374280.4 9
103.0417 112575.5 2
104.0494 5456047.5 144
105.0447 3691289 97
106.0652 207863 5
108.0444 46156.6 1
114.0338 3695075 98
115.0417 3213199.5 85
116.0494 2937722.5 77
117.0448 399960.2 10
117.0574 506693.2 13
118.0525 966952.3 25
129.0447 116503.5 3
130.04 322877.1 8
131.0604 1836978.9 48
133.0522 273318.7 7
134.0599 211445.9 5
141.0447 88769.3 2
142.0526 1417764.2 37
143.0605 74623.6 1
144.0558 43428.1 1
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