ACCESSION: MSBNK-Eawag-EQ359206
RECORD_TITLE: Clenbuterol; LC-ESI-QFT; MS2; CE: 90; 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 3592

CH$NAME: Clenbuterol
CH$NAME: 1-(4-amino-3,5-dichlorophenyl)-2-(tert-butylamino)ethanol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₂H₁₈Cl₂N₂O
CH$EXACT_MASS: 276.07962
CH$SMILES: CC(C)(C)NCC(C1=CC(=C(C(=C1)Cl)N)Cl)O
CH$IUPAC: InChI=1S/C12H18Cl2N2O/c1-12(2,3)16-6-10(17)7-4-8(13)11(15)9(14)5-7/h4-5,10,16-17H,6,15H2,1-3H3
CH$LINK: CAS 50499-60-0
CH$LINK: CHEBI 174690
CH$LINK: PUBCHEM CID:2783
CH$LINK: INCHIKEY STJMRWALKKWQGH-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 2681
CH$LINK: COMPTOX DTXSID7022833

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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$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 4.6 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 277.0862
MS$FOCUSED_ION: PRECURSOR_M/Z 277.0869
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$SPLASH: splash10-00lr-0900000000-1b8353b766cd0eb328a2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0228 C4H3+ 1 51.0229 -3.46
  53.0022 C3HO+ 1 53.0022 -0.21
  57.0699 C4H9+ 1 57.0699 -0.29
  60.0443 C2H6NO+ 1 60.0444 -0.84
  77.0384 C6H5+ 1 77.0386 -1.9
  78.0463 C6H6+ 1 78.0464 -0.79
  79.0416 C5H5N+ 1 79.0417 -0.51
  80.0494 C5H6N+ 1 80.0495 -0.44
  89.0386 C7H5+ 1 89.0386 0.6
  92.0493 C6H6N+ 1 92.0495 -1.91
  93.0573 C6H7N+ 1 93.0573 -0.44
  95.049 C6H7O+ 1 95.0491 -1.28
  96.0443 C5H6NO+ 1 96.0444 -0.42
  104.0494 C7H6N+ 1 104.0495 -0.63
  105.0448 C6H5N2+ 1 105.0447 0.72
  105.0573 C7H7N+ 1 105.0573 -0.29
  106.0651 C7H8N+ 1 106.0651 -0.52
  113.0151 C6H6Cl+ 1 113.0153 -1.1
  115.0415 C8H5N+ 1 115.0417 -1.14
  116.0493 C8H6N+ 1 116.0495 -1.17
  117.0572 C8H7N+ 1 117.0573 -0.69
  122.9997 C7H4Cl+ 1 122.9996 0.7
  124.0074 C7H5Cl+ 1 124.0074 -0.48
  127.0182 C6H6ClN+ 2 127.0183 -1.09
  131.0604 C8H7N2+ 1 131.0604 0.04
  132.0682 C8H8N2+ 1 132.0682 -0.38
  133.076 C8H9N2+ 1 133.076 -0.56
  134.06 C8H8NO+ 2 134.06 -0.6
  140.0261 C7H7ClN+ 2 140.0262 -0.38
  141.0339 C7H8ClN+ 2 141.034 -0.7
  144.0557 C8H6N3+ 1 144.0556 0.74
  145.9685 C6H4Cl2+ 1 145.9685 0.16
  150.0105 C8H5ClN+ 2 150.0105 -0.29
  151.0183 C8H6ClN+ 2 151.0183 -0.19
  152.0261 C8H7ClN+ 2 152.0262 -0.35
  153.0213 C7H6ClN2+ 2 153.0214 -0.41
  158.9761 C7H5Cl2+ 1 158.9763 -1.08
  160.9793 C9H2ClO+ 2 160.9789 2.62
  161.9872 C6H6Cl2N+ 2 161.9872 -0.01
  166.0294 C8H7ClN2+ 2 166.0292 0.98
  167.037 C8H8ClN2+ 2 167.0371 -0.13
  168.0448 C11H6NO+ 2 168.0444 2.44
  173.9631 C7H4Cl2O+ 1 173.9634 -1.45
  173.9871 C10H3ClO+ 2 173.9867 2.51
  185.987 C8H6Cl2N+ 2 185.9872 -0.76
  189.9818 C7H6Cl2NO+ 1 189.9821 -1.71
  190.9895 C7H7Cl2NO+ 1 190.9899 -1.99
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  51.0228 158746.8 1
  53.0022 382566.1 2
  57.0699 20542428 133
  60.0443 291151.3 1
  77.0384 650857.6 4
  78.0463 433049.1 2
  79.0416 413071.9 2
  80.0494 1129476.8 7
  89.0386 295713.6 1
  92.0493 488965.3 3
  93.0573 655902.1 4
  95.049 568697.1 3
  96.0443 154022.4 1
  104.0494 17171564 111
  105.0448 619363.6 4
  105.0573 8301612.5 53
  106.0651 8057920 52
  113.0151 1774803.1 11
  115.0415 158789.7 1
  116.0493 1342747.2 8
  117.0572 1535901.6 9
  122.9997 303572.2 1
  124.0074 164190 1
  127.0182 1189425.6 7
  131.0604 31608674 205
  132.0682 153763200 999
  133.076 26353514 171
  134.06 1896686.6 12
  140.0261 62070568 403
  141.0339 5621431.5 36
  144.0557 385756 2
  145.9685 434104.1 2
  150.0105 757914.1 4
  151.0183 20337986 132
  152.0261 4642440 30
  153.0213 3839145 24
  158.9761 402539.3 2
  160.9793 2323666 15
  161.9872 294679.5 1
  166.0294 475533.4 3
  167.037 40602192 263
  168.0448 84176560 546
  173.9631 543777.8 3
  173.9871 4394836 28
  185.987 377287.5 2
  189.9818 1193306.6 7
  190.9895 637731.1 4
//