ACCESSION: MSBNK-Eawag-EQ365706
RECORD_TITLE: Cimaterol; LC-ESI-QFT; MS2; CE: 90; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$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 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$SPLASH: splash10-014l-0900000000-a9a625ee4710a36304a5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 1 53.0022 -0.02
63.0229 C5H3+ 1 63.0229 -0.9
65.0385 C5H5+ 1 65.0386 -0.56
67.9893 C3O2+ 1 67.9893 0.14
77.0385 C6H5+ 1 77.0386 -0.99
79.0542 C6H7+ 1 79.0542 -0.59
80.0495 C5H6N+ 1 80.0495 0.18
89.0386 C7H5+ 1 89.0386 -0.3
90.0339 C6H4N+ 1 90.0338 0.49
91.0417 C6H5N+ 1 91.0417 0.21
91.0542 C7H7+ 1 91.0542 -0.73
92.0494 C6H6N+ 1 92.0495 -0.39
93.0573 C6H7N+ 1 93.0573 -0.11
95.0491 C6H7O+ 1 95.0491 -0.12
104.0494 C7H6N+ 1 104.0495 -0.53
105.0448 C6H5N2+ 1 105.0447 0.34
105.0573 C7H7N+ 1 105.0573 0.09
106.0651 C7H8N+ 1 106.0651 -0.15
114.0337 C8H4N+ 1 114.0338 -0.93
116.0494 C8H6N+ 1 116.0495 -0.22
117.0447 C7H5N2+ 1 117.0447 0.22
117.0572 C8H7N+ 1 117.0573 -0.77
118.0525 C7H6N2+ 1 118.0525 -0.5
118.0649 C8H8N+ 1 118.0651 -2.08
119.0603 C7H7N2+ 1 119.0604 -0.21
120.0443 C7H6NO+ 1 120.0444 -0.67
128.0496 C9H6N+ 1 128.0495 0.58
130.0399 C7H4N3+ 1 130.04 -0.8
131.0604 C8H7N2+ 1 131.0604 0.27
132.0682 C8H8N2+ 1 132.0682 0.08
133.076 C8H9N2+ 1 133.076 -0.26
134.06 C8H8NO+ 1 134.06 -0.15
142.0526 C9H6N2+ 1 142.0525 0.5
143.0604 C9H7N2+ 1 143.0604 0.11
144.0556 C8H6N3+ 1 144.0556 0.04
144.068 C9H8N2+ 1 144.0682 -1.25
158.0713 C9H8N3+ 1 158.0713 0.29
159.0791 C9H9N3+ 1 159.0791 0.13
160.0869 C9H10N3+ 1 160.0869 -0.15
161.071 C9H9N2O+ 1 161.0709 0.07
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
53.0022 400181.2 3
63.0229 347254.3 3
65.0385 590709.8 5
67.9893 243822.3 2
77.0385 126121.1 1
79.0542 877422 7
80.0495 131020 1
89.0386 14705486 127
90.0339 228038 1
91.0417 329959.4 2
91.0542 870220.5 7
92.0494 1285048.6 11
93.0573 692353.2 5
95.0491 122508.2 1
104.0494 1343304.5 11
105.0448 287954.8 2
105.0573 225738.9 1
106.0651 6060666 52
114.0337 212860 1
116.0494 115326416 999
117.0447 127397.8 1
117.0572 1578185.9 13
118.0525 7737726.5 67
118.0649 504027.5 4
119.0603 890188.8 7
120.0443 132041.2 1
128.0496 499668.5 4
130.0399 408448.8 3
131.0604 25903708 224
132.0682 2211441.8 19
133.076 3860286 33
134.06 20614178 178
142.0526 13719786 118
143.0604 77289480 669
144.0556 5613868 48
144.068 1230033.9 10
158.0713 324982.3 2
159.0791 1766113 15
160.0869 1804281 15
161.071 5484962 47
//
