ACCESSION: MSBNK-Eawag-EQ365708
RECORD_TITLE: Cimaterol; LC-ESI-QFT; MS2; CE: 150; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 (nominal)
AC$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 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$SPLASH: splash10-000i-9400000000-fb8694349c963124d09f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 0.17
51.0229 C4H3+ 1 51.0229 0.07
52.0182 C3H2N+ 1 52.0182 -0.11
53.0022 C3HO+ 1 53.0022 0.55
53.0386 C4H5+ 1 53.0386 0.06
54.0338 C3H4N+ 1 54.0338 0.08
61.0072 C5H+ 1 61.0073 -1.25
62.0151 C5H2+ 1 62.0151 -0.83
63.0229 C5H3+ 1 63.0229 -0.1
64.0182 C4H2N+ 1 64.0182 -0.09
64.0307 C5H4+ 1 64.0308 -0.96
65.026 C4H3N+ 1 65.026 -0.01
65.0386 C5H5+ 1 65.0386 -0.41
66.0337 C4H4N+ 1 66.0338 -1.3
66.0464 C5H6+ 1 66.0464 -0.63
67.0417 C4H5N+ 1 67.0417 0.14
67.9893 C3O2+ 1 67.9893 -0.01
74.0151 C6H2+ 1 74.0151 -0.56
75.0229 C6H3+ 1 75.0229 -0.89
76.0181 C5H2N+ 1 76.0182 -0.6
76.0307 C6H4+ 1 76.0308 -0.68
77.0385 C6H5+ 1 77.0386 -1.12
78.0338 C5H4N+ 1 78.0338 -0.46
78.0464 C6H6+ 1 78.0464 0.24
79.0416 C5H5N+ 1 79.0417 -0.64
79.0542 C6H7+ 1 79.0542 -0.72
80.0494 C5H6N+ 1 80.0495 -0.57
81.0334 C5H5O+ 1 81.0335 -1.37
87.0228 C7H3+ 1 87.0229 -1.11
88.0181 C6H2N+ 1 88.0182 -0.52
88.0307 C7H4+ 1 88.0308 -0.59
89.0385 C7H5+ 1 89.0386 -0.41
90.0338 C6H4N+ 1 90.0338 0.05
90.0464 C7H6+ 1 90.0464 -0.02
91.0416 C6H5N+ 1 91.0417 -0.12
91.0542 C7H7+ 1 91.0542 -0.29
92.0369 C5H4N2+ 1 92.0369 -0.21
92.0494 C6H6N+ 1 92.0495 -0.82
93.0573 C6H7N+ 1 93.0573 0.1
95.0491 C6H7O+ 1 95.0491 -0.33
96.0443 C5H6NO+ 1 96.0444 -0.52
99.0229 C8H3+ 1 99.0229 -0.67
100.0181 C7H2N+ 1 100.0182 -0.35
102.0338 C7H4N+ 1 102.0338 -0.54
103.0417 C7H5N+ 1 103.0417 0.38
104.0494 C7H6N+ 1 104.0495 -0.44
105.0447 C6H5N2+ 1 105.0447 -0.14
105.0574 C7H7N+ 1 105.0573 0.56
106.0651 C7H8N+ 1 106.0651 -0.15
108.0444 C6H6NO+ 1 108.0444 0.09
114.0338 C8H4N+ 1 114.0338 0.13
115.0416 C8H5N+ 1 115.0417 -0.09
116.0495 C8H6N+ 1 116.0495 -0.13
117.0447 C7H5N2+ 1 117.0447 -0.55
117.0572 C8H7N+ 1 117.0573 -0.52
118.0525 C7H6N2+ 1 118.0525 -0.42
119.0604 C7H7N2+ 1 119.0604 -0.12
126.0337 C9H4N+ 1 126.0338 -0.84
129.0447 C8H5N2+ 1 129.0447 0.04
130.0399 C7H4N3+ 1 130.04 -0.8
131.0604 C8H7N2+ 1 131.0604 0.04
132.0683 C8H8N2+ 1 132.0682 0.53
133.0521 C8H7NO+ 1 133.0522 -0.79
134.06 C8H8NO+ 1 134.06 -0.38
141.0445 C9H5N2+ 1 141.0447 -1.24
142.0526 C9H6N2+ 1 142.0525 0.28
143.0603 C9H7N2+ 1 143.0604 -0.38
144.0558 C8H6N3+ 1 144.0556 1.16
157.0634 C9H7N3+ 1 157.0634 -0.44
158.0712 C9H8N3+ 1 158.0713 -0.4
PK$NUM_PEAK: 70
PK$PEAK: m/z int. rel.int.
50.0151 674337.4 9
51.0229 1771847.2 23
52.0182 379766.2 5
53.0022 788530 10
53.0386 1978191.5 26
54.0338 201116.6 2
61.0072 199013.2 2
62.0151 1241537.1 16
63.0229 18614920 251
64.0182 901677.8 12
64.0307 1003663.8 13
65.026 466689.1 6
65.0386 4155550.2 56
66.0337 227065.6 3
66.0464 370691.4 5
67.0417 589657.3 7
67.9893 213703.8 2
74.0151 79466.8 1
75.0229 1119354.9 15
76.0181 300976.4 4
76.0307 197998.2 2
77.0385 4245080 57
78.0338 1147942 15
78.0464 450665.7 6
79.0416 177663.2 2
79.0542 1264330.6 17
80.0494 675105 9
81.0334 462682.4 6
87.0228 85207.9 1
88.0181 375783.2 5
88.0307 1523634.2 20
89.0385 73960248 999
90.0338 4865757.5 65
90.0464 1191556.9 16
91.0416 7250530 97
91.0542 640127.4 8
92.0369 115588.6 1
92.0494 575029.6 7
93.0573 425350.7 5
95.0491 4969502.5 67
96.0443 1170826.9 15
99.0229 300154.8 4
100.0181 598907.1 8
102.0338 227368.9 3
103.0417 283318.2 3
104.0494 9231044 124
105.0447 4618023.5 62
105.0574 585168.7 7
106.0651 1239746.9 16
108.0444 212037 2
114.0338 2828102 38
115.0416 5830014.5 78
116.0495 17498702 236
117.0447 678258.4 9
117.0572 1132455.6 15
118.0525 4649184 62
119.0604 237800.3 3
126.0337 242456.7 3
129.0447 259249.9 3
130.0399 452327.3 6
131.0604 7672501.5 103
132.0683 707203.9 9
133.0521 417501.1 5
134.06 1563927.4 21
141.0445 105065.3 1
142.0526 5737905 77
143.0603 777086.8 10
144.0558 599165 8
157.0634 108991.7 1
158.0712 114537.7 1
//
