ACCESSION: MSBNK-Eawag-EQ303105
RECORD_TITLE: Xylometazoline; LC-ESI-QFT; MS2; CE: 75; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, 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
CH$LINK: COMPTOX DTXSID8046957

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
//