ACCESSION: MSBNK-Eawag-EQ303106
RECORD_TITLE: Xylometazoline; LC-ESI-QFT; MS2; CE: 90; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$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 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$SPLASH: splash10-01ta-1920000000-4fa30a0ba8151f6081f3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0543 C4H7+ 1 55.0542 0.97
  57.0699 C4H9+ 1 57.0699 0.58
  67.0543 C5H7+ 1 67.0542 1.54
  69.0698 C5H9+ 1 69.0699 -0.53
  71.0604 C3H7N2+ 1 71.0604 -0.07
  77.0384 C6H5+ 1 77.0386 -2.16
  79.0543 C6H7+ 1 79.0542 0.55
  81.0699 C6H9+ 1 81.0699 0.29
  83.0855 C6H11+ 1 83.0855 -0.32
  84.0682 C4H8N2+ 1 84.0682 0
  91.0542 C7H7+ 1 91.0542 -0.18
  93.0698 C7H9+ 1 93.0699 -0.5
  95.0855 C7H11+ 1 95.0855 -0.6
  105.0699 C8H9+ 1 105.0699 0.13
  107.0855 C8H11+ 1 107.0855 0.22
  115.0541 C9H7+ 1 115.0542 -1.45
  117.0698 C9H9+ 1 117.0699 -0.83
  118.0778 C9H10+ 1 118.0777 0.49
  119.0855 C9H11+ 1 119.0855 0.11
  121.1012 C9H13+ 1 121.1012 -0.14
  128.0619 C10H8+ 1 128.0621 -1.34
  129.0698 C10H9+ 1 129.0699 -0.52
  130.0776 C10H10+ 1 130.0777 -0.47
  131.0856 C10H11+ 1 131.0855 0.48
  132.0933 C10H12+ 1 132.0934 -0.09
  133.1012 C10H13+ 1 133.1012 0.1
  134.1089 C10H14+ 1 134.109 -0.76
  135.1168 C10H15+ 1 135.1168 0.1
  143.0856 C11H11+ 1 143.0855 0.58
  144.0808 C10H10N+ 1 144.0808 0.1
  144.0933 C11H12+ 1 144.0934 -0.01
  145.1012 C11H13+ 1 145.1012 0.16
  146.0966 C10H12N+ 1 146.0964 0.99
  146.109 C11H14+ 1 146.109 0.26
  147.1169 C11H15+ 1 147.1168 0.22
  157.0889 C11H11N+ 1 157.0886 1.9
  158.0963 C11H12N+ 1 158.0964 -0.54
  159.1039 C11H13N+ 1 159.1043 -2.46
  159.1168 C12H15+ 1 159.1168 0.02
  160.1247 C12H16+ 1 160.1247 0.11
  161.1324 C12H17+ 1 161.1325 -0.23
  172.1119 C12H14N+ 1 172.1121 -0.91
  173.1073 C11H13N2+ 1 173.1073 -0.09
  173.1322 C13H17+ 1 173.1325 -1.72
  174.1151 C11H14N2+ 1 174.1151 -0.52
  175.1481 C13H19+ 1 175.1481 -0.1
  186.1279 C13H16N+ 1 186.1277 1.1
  187.1228 C12H15N2+ 1 187.123 -0.88
  188.1309 C12H16N2+ 1 188.1308 0.59
  189.1387 C12H17N2+ 1 189.1386 0.19
  202.1462 C13H18N2+ 1 202.1464 -1.39
  215.1544 C14H19N2+ 1 215.1543 0.58
  229.17 C15H21N2+ 1 229.1699 0.46
  230.1778 C15H22N2+ 1 230.1778 0.09
  245.2013 C16H25N2+ 1 245.2012 0.3
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
  55.0543 3658144.7 18
  57.0699 25652976.9 126
  67.0543 809190.4 3
  69.0698 10770098.1 53
  71.0604 7992195.4 39
  77.0384 528353.7 2
  79.0543 3492642 17
  81.0699 2358154.4 11
  83.0855 2053462.6 10
  84.0682 31115814 153
  91.0542 12898800.2 63
  93.0698 4576975.7 22
  95.0855 1680947.1 8
  103.0543 2089803.65 10
  105.0699 48781651.7 240
  107.0855 9211742.9 45
  115.0541 2173526.2 10
  117.0698 5411760.5 26
  118.0778 4159329.2 20
  119.0855 115333217.5 567
  120.0934 2044036.221 10
  121.1012 17187026.2 84
  128.0619 514695.1 2
  129.0698 2900953.1 14
  130.0776 3244480.5 15
  131.0856 21167139.4 104
  132.0933 2884410.1 14
  133.1012 113765466.8 560
  134.1089 829536.5 4
  135.1168 13357781.2 65
  143.0856 1851525.8 9
  144.0808 2051802.3 10
  144.0933 1012196.5 4
  145.1012 101287272.8 498
  146.0966 4599200.5 22
  146.109 14890338.4 73
  147.1169 42783520.5 210
  157.0889 606014.7 2
  158.0963 1866263.1 9
  159.1039 834018.4 4
  159.1168 11056563.7 54
  160.1247 98188652.9 483
  161.1324 72968235.2 359
  172.1119 793260.8 3
  173.1073 7307702.8 35
  173.1322 3169419.5 15
  174.1151 2599407.7 12
  175.1481 65341856.6 321
  186.1279 2309151.8 11
  187.1228 4450343.5 21
  188.1309 7166350.1 35
  189.1387 96495538.8 475
  202.1462 3848320.2 18
  215.1544 28605867.3 140
  229.17 202926717.3 999
  230.1778 23247003.6 114
  245.2013 32954427.7 162
//