MassBank Record: EQ303105



 Xylometazoline; LC-ESI-QFT; MS2; CE: 75; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EQ303105
RECORD_TITLE: Xylometazoline; LC-ESI-QFT; MS2; CE: 75; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck BDepartment of Environmental Chemistry, Eawag, Stravs MDepartment of Environmental Chemistry, Eawag, Schymanski EDepartment of Environmental Chemistry, Eawag, Singer HDepartment of Environmental Chemistry, Eawag, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3031

CH$NAME: Xylometazoline CH$NAME: 2-(4-tert-butyl-2,6-dimethyl-benzyl)-2-imidazoline CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C16H24N2 CH$EXACT_MASS: 244.19395 CH$SMILES: CC1=CC(=CC(=C1CC2=NCCN2)C)C(C)(C)C CH$IUPAC: InChI=1S/C16H24N2/c1-11-8-13(16(3,4)5)9-12(2)14(11)10-15-17-6-7-18-15/h8-9H,6-7,10H2,1-5H3,(H,17,18) CH$LINK: CAS 526-36-3 CH$LINK: KEGG C07913 CH$LINK: PUBCHEM CID:5709 CH$LINK: INCHIKEY HUCJFAOMUPXHDK-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 5507
AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific AC$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 8.0 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 245.2014 MS$FOCUSED_ION: PRECURSOR_M/Z 245.2012 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: DEPROFILE Spline 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: splash10-01s2-1950000000-6ff7d495e9ab66e5291e PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 55.0543 C4H7+ 1 55.0542 1.7 57.0699 C4H9+ 1 57.0699 0.41 67.0541 C5H7+ 1 67.0542 -1.44 69.0698 C5H9+ 1 69.0699 -0.68 71.0603 C3H7N2+ 1 71.0604 -0.63 77.0383 C6H5+ 1 77.0386 -3.59 79.0542 C6H7+ 1 79.0542 0.04 81.0698 C6H9+ 1 81.0699 -1.32 83.0604 C4H7N2+ 1 83.0604 -0.18 83.0855 C6H11+ 1 83.0855 -0.2 84.0681 C4H8N2+ 1 84.0682 -0.95 91.0541 C7H7+ 1 91.0542 -1.72 93.0698 C7H9+ 1 93.0699 -0.72 95.0855 C7H11+ 1 95.0855 -0.6 105.0698 C8H9+ 1 105.0699 -1.02 107.0855 C8H11+ 1 107.0855 -0.16 115.0542 C9H7+ 1 115.0542 -0.58 117.0697 C9H9+ 1 117.0699 -1.59 118.0774 C9H10+ 1 118.0777 -2.39 119.0854 C9H11+ 1 119.0855 -0.9 121.1011 C9H13+ 1 121.1012 -0.55 128.0618 C10H8+ 1 128.0621 -1.57 129.0699 C10H9+ 1 129.0699 0.34 131.0855 C10H11+ 1 131.0855 0.1 132.0932 C10H12+ 1 132.0934 -1.07 133.1011 C10H13+ 1 133.1012 -0.73 134.1089 C10H14+ 1 134.109 -0.39 135.1166 C10H15+ 1 135.1168 -1.46 143.0855 C11H11+ 1 143.0855 -0.05 144.0805 C10H10N+ 1 144.0808 -1.57 144.0934 C11H12+ 1 144.0934 0.06 145.1011 C11H13+ 1 145.1012 -0.18 146.0964 C10H12N+ 1 146.0964 0.1 146.1089 C11H14+ 1 146.109 -0.7 147.1167 C11H15+ 1 147.1168 -0.73 157.0884 C11H11N+ 1 157.0886 -1.21 158.0962 C11H12N+ 1 158.0964 -1.43 159.1166 C12H15+ 1 159.1168 -1.49 160.1246 C12H16+ 1 160.1247 -0.51 161.1323 C12H17+ 1 161.1325 -0.85 172.1117 C12H14N+ 1 172.1121 -2.42 173.1074 C11H13N2+ 1 173.1073 0.38 173.1324 C13H17+ 1 173.1325 -0.44 174.1147 C11H14N2+ 1 174.1151 -2.41 175.148 C13H19+ 1 175.1481 -0.73 186.1277 C13H16N+ 1 186.1277 -0.3 187.1228 C12H15N2+ 1 187.123 -1.15 188.1308 C12H16N2+ 1 188.1308 -0.11 189.1385 C12H17N2+ 1 189.1386 -0.71 202.1461 C13H18N2+ 1 202.1464 -1.78 215.1543 C14H19N2+ 1 215.1543 -0.02 229.1699 C15H21N2+ 1 229.1699 -0.28 230.1777 C15H22N2+ 1 230.1778 -0.26 245.2011 C16H25N2+ 1 245.2012 -0.39 PK$NUM_PEAK: 54 PK$PEAK: m/z int. rel.int. 55.0543 820967.3 3 57.0699 36889255.4 135 67.0541 464461.4 1 69.0698 10017289.8 36 71.0603 5589909 20 77.0383 412622.7 1 79.0542 878505 3 81.0698 499719.8 1 83.0604 2225334.8 8 83.0855 1869694.8 6 84.0681 27781481.6 102 91.0541 4050196.3 14 93.0698 1831780.3 6 95.0855 713218.6 2 105.0698 21277867.7 78 107.0855 4604366.4 16 115.0542 808036.7 2 117.0697 1011586.6 3 118.0774 504478 1 119.0854 65008485.5 239 121.1011 11302048.9 41 128.0618 663572.2 2 129.0699 737288.2 2 131.0855 5806931 21 132.0932 703117.1 2 133.1011 69511185.5 256 134.1089 561793.1 2 135.1166 8282454.8 30 143.0855 1750894.9 6 144.0805 823542 3 144.0934 518054.3 1 145.1011 20496886.2 75 146.0964 6535370.5 24 146.1089 11552743.2 42 147.1167 31092245.2 114 157.0884 872859.9 3 158.0962 1038260.7 3 159.1166 765240.8 2 160.1246 47655498.5 175 161.1323 118691888.7 437 172.1117 1672983.2 6 173.1074 6418638.4 23 173.1324 2243401.2 8 174.1147 1788432.1 6 175.148 120163821.7 442 186.1277 2124263.2 7 187.1228 2514874.1 9 188.1308 7794153.6 28 189.1385 251905814.1 928 202.1461 4508707.3 16 215.1543 25409698.3 93 229.1699 144618385.2 532 230.1777 66940339 246 245.2011 271078409.9 999 //