ACCESSION: MSBNK-Eawag-EQ365707
RECORD_TITLE: Cimaterol; LC-ESI-QFT; MS2; CE: 120; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 (nominal)
AC$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 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$SPLASH: splash10-014r-5900000000-470f82a0de50a809a3a5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.015 C4H2+ 1 50.0151 -1.43
51.0229 C4H3+ 1 51.0229 -0.32
52.0181 C3H2N+ 1 52.0182 -0.49
53.0022 C3HO+ 1 53.0022 0.55
53.0386 C4H5+ 1 53.0386 -0.5
53.9974 C2NO+ 1 53.9974 -1.48
62.0151 C5H2+ 1 62.0151 -0.83
63.0229 C5H3+ 1 63.0229 -0.26
64.0306 C5H4+ 1 64.0308 -1.59
65.0386 C5H5+ 1 65.0386 -0.41
66.0337 C4H4N+ 1 66.0338 -1.3
66.0463 C5H6+ 1 66.0464 -0.93
67.0415 C4H5N+ 1 67.0417 -1.8
67.9892 C3O2+ 1 67.9893 -0.75
75.0229 C6H3+ 1 75.0229 -0.49
77.0385 C6H5+ 1 77.0386 -1.12
78.0338 C5H4N+ 1 78.0338 -0.33
78.0466 C6H6+ 1 78.0464 2.29
79.0542 C6H7+ 1 79.0542 -0.21
80.0494 C5H6N+ 1 80.0495 -0.57
81.0335 C5H5O+ 1 81.0335 -0.26
88.0306 C7H4+ 1 88.0308 -1.38
89.0385 C7H5+ 1 89.0386 -0.41
90.0338 C6H4N+ 1 90.0338 -0.06
90.0464 C7H6+ 1 90.0464 -0.02
91.0416 C6H5N+ 1 91.0417 -0.23
91.0542 C7H7+ 1 91.0542 -0.51
92.0494 C6H6N+ 1 92.0495 -0.5
93.0573 C6H7N+ 1 93.0573 -0.22
95.0491 C6H7O+ 1 95.0491 -0.43
96.0444 C5H6NO+ 1 96.0444 -0.21
99.0229 C8H3+ 1 99.0229 -0.37
100.0181 C7H2N+ 1 100.0182 -0.75
102.0338 C7H4N+ 1 102.0338 -0.54
103.0417 C7H5N+ 1 103.0417 0.77
104.0494 C7H6N+ 1 104.0495 -0.34
105.0447 C6H5N2+ 1 105.0447 -0.14
105.0573 C7H7N+ 1 105.0573 0.28
106.0651 C7H8N+ 1 106.0651 -0.15
108.0445 C6H6NO+ 1 108.0444 0.74
114.0338 C8H4N+ 1 114.0338 -0.49
115.0417 C8H5N+ 1 115.0417 0.17
116.0494 C8H6N+ 1 116.0495 -0.22
117.0447 C7H5N2+ 1 117.0447 0.05
117.0572 C8H7N+ 1 117.0573 -0.52
118.0525 C7H6N2+ 1 118.0525 -0.42
119.0604 C7H7N2+ 1 119.0604 -0.04
120.0445 C7H6NO+ 1 120.0444 1.16
126.0337 C9H4N+ 1 126.0338 -1.08
128.0494 C9H6N+ 1 128.0495 -0.59
129.0448 C8H5N2+ 1 129.0447 0.27
130.0398 C7H4N3+ 1 130.04 -1.26
131.0604 C8H7N2+ 1 131.0604 0.12
132.0682 C8H8N2+ 1 132.0682 -0.3
133.0522 C8H7NO+ 1 133.0522 -0.19
133.076 C8H9N2+ 1 133.076 -0.11
134.06 C8H8NO+ 1 134.06 -0.15
141.0446 C9H5N2+ 1 141.0447 -0.6
142.0526 C9H6N2+ 1 142.0525 0.28
143.0604 C9H7N2+ 1 143.0604 0.11
144.0557 C8H6N3+ 1 144.0556 0.18
144.0681 C9H8N2+ 1 144.0682 -0.97
154.0399 C9H4N3+ 1 154.04 -0.67
158.0714 C9H8N3+ 1 158.0713 0.67
159.0792 C9H9N3+ 1 159.0791 0.57
161.0709 C9H9N2O+ 1 161.0709 -0.43
PK$NUM_PEAK: 66
PK$PEAK: m/z int. rel.int.
50.015 120225 1
51.0229 378620.5 5
52.0181 220144.2 2
53.0022 551905.4 7
53.0386 639459.6 8
53.9974 84051.2 1
62.0151 262736.8 3
63.0229 4011126.5 53
64.0306 110693.7 1
65.0386 2584630.2 34
66.0337 100515.7 1
66.0463 97169.5 1
67.0415 358691.3 4
67.9892 296113.3 3
75.0229 539046.8 7
77.0385 2174532 29
78.0338 507681.9 6
78.0466 154454.7 2
79.0542 2056684.4 27
80.0494 627892.4 8
81.0335 226299.7 3
88.0306 197782.8 2
89.0385 69411784 934
90.0338 2585319.5 34
90.0464 604029.9 8
91.0416 3504406.2 47
91.0542 1272841.5 17
92.0494 1159292.6 15
93.0573 590724.7 7
95.0491 2250495.2 30
96.0444 705429.5 9
99.0229 102886.5 1
100.0181 223868.9 3
102.0338 289598.4 3
103.0417 396947.7 5
104.0494 9745312 131
105.0447 2528013.8 34
105.0573 817490.6 11
106.0651 3258656 43
108.0445 82579.1 1
114.0338 820507 11
115.0417 2520805 33
116.0494 74233592 999
117.0447 534803.5 7
117.0572 2350579.8 31
118.0525 9353896 125
119.0604 620320.5 8
120.0445 267681.4 3
126.0337 224692.4 3
128.0494 83232.5 1
129.0448 340415 4
130.0398 394789.2 5
131.0604 22267624 299
132.0682 1672471.8 22
133.0522 300450.4 4
133.076 525310.5 7
134.06 7913011 106
141.0446 125847.5 1
142.0526 14624072 196
143.0604 8133895 109
144.0557 2772307.2 37
144.0681 445744.5 5
154.0399 287086.2 3
158.0714 750821.1 10
159.0792 408782.1 5
161.0709 112786.5 1
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