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MassBank Record: MSBNK-Eawag-EQ368408

Norephedrine; LC-ESI-QFT; MS2; CE: 150; R=35000; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-Eawag-EQ368408
RECORD_TITLE: Norephedrine; LC-ESI-QFT; MS2; CE: 150; 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 3684

CH$NAME: Norephedrine
CH$NAME: Phenylpropanolamine
CH$NAME: 2-amino-1-phenylpropan-1-ol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C9H13NO
CH$EXACT_MASS: 151.09971
CH$SMILES: CC(C(C1=CC=CC=C1)O)N
CH$IUPAC: InChI=1S/C9H13NO/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7,9,11H,10H2,1H3
CH$LINK: CAS 14838-15-4
CH$LINK: PUBCHEM CID:4786
CH$LINK: INCHIKEY DLNKOYKMWOXYQA-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 4622

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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 (nominal)
AC$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 2.4 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 152.1067
MS$FOCUSED_ION: PRECURSOR_M/Z 152.107
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$SPLASH: splash10-014l-9400000000-00d1c22f2bf5f611e242
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0152 C4H2+ 1 50.0151 1.17
  51.023 C4H3+ 1 51.0229 1.24
  53.0022 C3HO+ 1 53.0022 1.11
  53.0386 C4H5+ 1 53.0386 0.82
  53.9975 C2NO+ 1 53.9974 0.37
  56.0495 C3H6N+ 1 56.0495 0.97
  57.0335 C3H5O+ 1 57.0335 -0.02
  57.0573 C3H7N+ 1 57.0573 -0.01
  62.0152 C5H2+ 1 62.0151 0.94
  63.023 C5H3+ 1 63.0229 0.53
  65.0386 C5H5+ 1 65.0386 0.67
  67.9893 C3O2+ 1 67.9893 0.73
  74.0152 C6H2+ 1 74.0151 0.79
  75.0229 C6H3+ 1 75.0229 -0.09
  76.0307 C6H4+ 1 76.0308 -0.68
  77.0386 C6H5+ 1 77.0386 -0.22
  78.0464 C6H6+ 1 78.0464 0.62
  79.0542 C6H7+ 1 79.0542 0.17
  80.0496 C5H6N+ 1 80.0495 1.18
  81.0335 C5H5O+ 1 81.0335 -0.01
  89.0386 C7H5+ 1 89.0386 0.49
  90.0465 C7H6+ 1 90.0464 0.87
  91.0543 C7H7+ 1 91.0542 0.59
  92.062 C7H8+ 1 92.0621 -0.78
  93.0574 C6H7N+ 1 93.0573 1.39
  95.0492 C6H7O+ 1 95.0491 0.51
  102.0465 C8H6+ 1 102.0464 0.87
  103.0541 C8H7+ 1 103.0542 -1.13
  104.0495 C7H6N+ 1 104.0495 0.33
  105.0448 C6H5N2+ 1 105.0447 0.43
  105.0699 C8H9+ 1 105.0699 0.13
  114.0464 C9H6+ 1 114.0464 -0.28
  115.0543 C9H7+ 1 115.0542 0.81
  116.0621 C9H8+ 1 116.0621 0.33
  117.0573 C8H7N+ 1 117.0573 0.42
  117.0699 C9H9+ 1 117.0699 0.37
  118.0652 C8H8N+ 1 118.0651 0.29
  119.073 C8H9N+ 1 119.073 0.41
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  50.0152 684290.8 11
  51.023 1610116.2 28
  53.0022 608015.8 10
  53.0386 798057.4 13
  53.9975 91046 1
  56.0495 890055.5 15
  57.0335 66347.5 1
  57.0573 455862.9 7
  62.0152 200618.2 3
  63.023 2350697.2 41
  65.0386 24882238 436
  67.9893 96364.4 1
  74.0152 61208.3 1
  75.0229 304439.5 5
  76.0307 90109 1
  77.0386 2143496.2 37
  78.0464 697294.1 12
  79.0542 467623.7 8
  80.0496 85102.6 1
  81.0335 74773.7 1
  89.0386 6486173.5 113
  90.0465 211112.8 3
  91.0543 57001920 999
  92.062 296514.8 5
  93.0574 332388.1 5
  95.0492 2291612 40
  102.0465 597881.1 10
  103.0541 97939.2 1
  104.0495 3349588.2 58
  105.0448 1760157.8 30
  105.0699 90747.5 1
  114.0464 147962.5 2
  115.0543 34692920 608
  116.0621 1595814.2 27
  117.0573 1272266 22
  117.0699 323035.7 5
  118.0652 6719710.5 117
  119.073 436076.6 7
//

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