ACCESSION: MSBNK-Eawag-EQ365704
RECORD_TITLE: Cimaterol; LC-ESI-QFT; MS2; CE: 60; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal)
AC$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$SPLASH: splash10-01ox-0900000000-a8d8e1521d6f6805b2b5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 1 53.0022 -0.21
67.9893 C3O2+ 1 67.9893 -0.3
89.0385 C7H5+ 1 89.0386 -0.97
92.0495 C6H6N+ 1 92.0495 0.16
106.0651 C7H8N+ 1 106.0651 -0.43
116.0494 C8H6N+ 1 116.0495 -0.22
118.0525 C7H6N2+ 1 118.0525 -0.76
118.0651 C8H8N+ 1 118.0651 -0.47
119.0604 C7H7N2+ 1 119.0604 0.3
120.0682 C7H8N2+ 1 120.0682 -0.25
128.0496 C9H6N+ 1 128.0495 0.97
131.0604 C8H7N2+ 1 131.0604 0.04
132.0681 C8H8N2+ 1 132.0682 -0.53
133.076 C8H9N2+ 1 133.076 -0.26
134.06 C8H8NO+ 1 134.06 -0.6
142.0526 C9H6N2+ 1 142.0525 0.64
143.0604 C9H7N2+ 1 143.0604 -0.1
144.0556 C8H6N3+ 1 144.0556 -0.03
144.0684 C9H8N2+ 1 144.0682 1.11
145.076 C9H9N2+ 1 145.076 -0.51
146.06 C9H8NO+ 1 146.06 -0.14
159.0791 C9H9N3+ 1 159.0791 -0.05
160.0869 C9H10N3+ 1 160.0869 -0.21
161.0709 C9H9N2O+ 1 161.0709 -0.31
202.1338 C12H16N3+ 1 202.1339 -0.37
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
53.0022 316905.4 1
67.9893 301046.1 1
89.0385 321165.1 1
92.0495 235487.2 1
106.0651 1672063 9
116.0494 29672416 163
118.0525 1254860 6
118.0651 364733.2 2
119.0604 805663.6 4
120.0682 260131.2 1
128.0496 566772.6 3
131.0604 7326270 40
132.0681 278074.2 1
133.076 9021856 49
134.06 3922241.5 21
142.0526 1476431.2 8
143.0604 181128464 999
144.0556 1024752.2 5
144.0684 452622.1 2
145.076 1917844.1 10
146.06 220220 1
159.0791 1723352 9
160.0869 84545616 466
161.0709 53471136 294
202.1338 1924363.5 10
//
