ACCESSION: MSBNK-Eawag-EQ365705
RECORD_TITLE: Cimaterol; LC-ESI-QFT; MS2; CE: 75; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$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$SPLASH: splash10-00kf-0900000000-7b9b2d9178a044fa378e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 1 53.0022 -0.02
65.0385 C5H5+ 1 65.0386 -1.02
67.9893 C3O2+ 1 67.9893 -0.3
79.0542 C6H7+ 1 79.0542 -0.21
89.0385 C7H5+ 1 89.0386 -0.86
91.0542 C7H7+ 1 91.0542 0.15
92.0494 C6H6N+ 1 92.0495 -0.71
93.0574 C6H7N+ 1 93.0573 1.28
106.0651 C7H8N+ 1 106.0651 -0.15
116.0494 C8H6N+ 1 116.0495 -0.31
117.0572 C8H7N+ 1 117.0573 -0.95
118.0525 C7H6N2+ 1 118.0525 -0.59
118.0649 C8H8N+ 1 118.0651 -2.08
119.0604 C7H7N2+ 1 119.0604 -0.04
128.0495 C9H6N+ 1 128.0495 0.27
131.0604 C8H7N2+ 1 131.0604 0.12
132.0681 C8H8N2+ 1 132.0682 -0.6
133.076 C8H9N2+ 1 133.076 -0.26
134.06 C8H8NO+ 1 134.06 -0.3
142.0526 C9H6N2+ 1 142.0525 0.5
143.0604 C9H7N2+ 1 143.0604 -0.1
144.0556 C8H6N3+ 1 144.0556 -0.23
144.0682 C9H8N2+ 1 144.0682 0.07
145.0759 C9H9N2+ 1 145.076 -0.65
146.0602 C9H8NO+ 1 146.06 1.3
158.0712 C9H8N3+ 1 158.0713 -0.21
159.0791 C9H9N3+ 1 159.0791 -0.05
160.0869 C9H10N3+ 1 160.0869 -0.15
161.0709 C9H9N2O+ 1 161.0709 -0.12
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
53.0022 553688.6 3
65.0385 286310.9 1
67.9893 294751.2 1
79.0542 333687.1 2
89.0385 3193790.2 19
91.0542 286118.8 1
92.0494 797952.5 4
93.0574 436452.9 2
106.0651 4176582.5 26
116.0494 81386432 507
117.0572 846717.7 5
118.0525 3818669 23
118.0649 799005.6 4
119.0604 1124333.2 7
128.0495 640899 3
131.0604 17712702 110
132.0681 788737.2 4
133.076 8082073.5 50
134.06 14219719 88
142.0526 6228386 38
143.0604 160335712 999
144.0556 3799639.2 23
144.0682 713483.4 4
145.0759 564970.1 3
146.0602 227459.7 1
158.0712 241308.5 1
159.0791 1858146.4 11
160.0869 14133838 88
161.0709 21621414 134
//
