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MassBank Record: MSBNK-Eawag-EQ301455

Cefalexin; LC-ESI-QFT; MS2; CE: 75; R=35000; [M-H]-

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

ACCESSION: MSBNK-Eawag-EQ301455
RECORD_TITLE: Cefalexin; 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 3014

CH$NAME: Cefalexin
CH$NAME: 7-[(2-amino-1-oxo-2-phenylethyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C16H17N3O4S
CH$EXACT_MASS: 347.09398
CH$SMILES: CC1=C(N2C(C(C2=O)NC(=O)C(C3=CC=CC=C3)N)SC1)C(=O)O
CH$IUPAC: InChI=1S/C16H17N3O4S/c1-8-7-24-15-11(14(21)19(15)12(8)16(22)23)18-13(20)10(17)9-5-3-2-4-6-9/h2-6,10-11,15H,7,17H2,1H3,(H,18,20)(H,22,23)
CH$LINK: CAS 105879-42-3
CH$LINK: PUBCHEM CID:5251862
CH$LINK: INCHIKEY ZAIPMKNFIOOWCQ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 2565
CH$LINK: COMPTOX DTXSID20274382

AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
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 4.4 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 346.0868
MS$FOCUSED_ION: PRECURSOR_M/Z 346.0867
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$SPLASH: splash10-0ab9-4900000000-eccc46cbe457452fef6b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.019 C3H3O- 1 55.0189 0.39
  56.9804 C2HS- 1 56.9804 -0.43
  57.9757 CNS- 1 57.9757 -0.58
  58.996 C2H3S- 1 58.9961 -0.93
  59.9914 CH2NS- 1 59.9913 0.61
  60.9754 CHOS- 1 60.9754 1
  65.0145 C3HN2- 1 65.0145 -0.02
  65.9986 C3NO- 1 65.9985 0.8
  66.035 C4H4N- 1 66.0349 0.56
  67.0303 C3H3N2- 1 67.0302 1.47
  68.0142 C3H2NO- 1 68.0142 0.04
  70.9835 C2HNS- 1 70.9835 0.3
  71.9913 C2H2NS- 1 71.9913 -0.19
  72.0092 C2H2NO2- 1 72.0091 0.81
  72.9753 C2HOS- 1 72.9754 -0.95
  72.9992 C2H3NS- 1 72.9992 0.84
  73.0118 C3H5S- 1 73.0117 0.35
  74.007 C2H4NS- 1 74.007 0.36
  80.0507 C5H6N- 1 80.0506 0.96
  81.0459 C4H5N2- 1 81.0458 1.21
  81.9758 C3NS- 1 81.9757 1.42
  82.0172 C3H2N2O- 1 82.0173 -0.87
  83.9913 C3H2NS- 1 83.9913 -0.04
  84.9992 C3H3NS- 1 84.9992 0.25
  85.0296 C4H5O2- 1 85.0295 1.14
  86.007 C3H4NS- 1 86.007 -0.16
  87.0274 C4H7S- 1 87.0274 0.29
  92.0506 C6H6N- 1 92.0506 0.3
  93.0458 C5H5N2- 1 93.0458 0.2
  94.0662 C6H8N- 1 94.0662 -0.35
  96.0455 C5H6NO- 1 96.0455 0.44
  96.9992 C4H3NS- 1 96.9992 0.53
  97.9943 C3H2N2S- 1 97.9944 -0.79
  98.007 C4H4NS- 1 98.007 -0.04
  99.9863 C3H2NOS- 1 99.9863 0.52
  100.0227 C4H6NS- 1 100.0226 0.66
  101.0067 C4H5OS- 1 101.0067 0.6
  101.0398 C8H5- 1 101.0397 1.55
  102.0349 C7H4N- 1 102.0349 -0.42
  104.0379 C6H4N2- 1 104.038 -1.03
  105.0459 C6H5N2- 1 105.0458 0.84
  106.0537 C6H6N2- 1 106.0536 0.41
  107.0615 C6H7N2- 1 107.0615 0.54
  108.0456 C6H6NO- 1 108.0455 0.58
  109.0772 C6H9N2- 1 109.0771 0.53
  110.0071 C5H4NS- 1 110.007 1.06
  110.0612 C6H8NO- 1 110.0611 0.84
  112.0405 C5H6NO2- 1 112.0404 0.79
  114.0383 C5H8NS- 1 114.0383 0.32
  115.0225 C5H7OS- 1 115.0223 1.66
  116.0507 C8H6N- 1 116.0506 1.27
  117.0346 C8H5O- 1 117.0346 0.27
  118.0298 C7H4NO- 1 118.0298 0.11
  119.0252 C6H3N2O- 1 119.0251 0.7
  119.0616 C7H7N2- 1 119.0615 0.91
  121.041 C6H5N2O- 1 121.0407 2.18
  121.0771 C7H9N2- 1 121.0771 0.15
  122.0487 C6H6N2O- 1 122.0486 1.14
  122.0612 C7H8NO- 1 122.0611 0.84
  123.0564 C6H7N2O- 1 123.0564 0.52
  124.0227 C6H6NS- 1 124.0226 0.45
  124.0405 C6H6NO2- 1 124.0404 0.95
  125.0067 C6H5OS- 1 125.0067 0.73
  126.0384 C6H8NS- 1 126.0383 1
  128.0507 C9H6N- 2 128.0506 1.15
  131.0612 C8H7N2- 1 131.0615 -2.3
  132.0568 C7H6N3- 2 132.0567 0.75
  133.0408 C7H5N2O- 2 133.0407 0.63
  134.0613 C8H8NO- 1 134.0611 1.14
  134.0725 C7H8N3- 2 134.0724 0.89
  135.0565 C7H7N2O- 1 135.0564 0.91
  137.072 C7H9N2O- 1 137.072 -0.12
  140.0177 C6H6NOS- 1 140.0176 1.3
  140.0506 C10H6N- 3 140.0506 0.34
  141.0254 C6H7NOS- 1 141.0254 0.33
  142.0331 C6H8NOS- 1 142.0332 -0.62
  143.0615 C9H7N2- 2 143.0615 0.06
  144.0455 C9H6NO- 3 144.0455 0.16
  149.0431 C9H9S- 1 149.043 0.24
  152.0177 C7H6NOS- 1 152.0176 1
  155.0614 C10H7N2- 1 155.0615 -0.59
  156.0695 C10H8N2- 2 156.0693 1.11
  158.028 C6H8NO2S- 1 158.0281 -0.53
  161.0355 C8H5N2O2- 1 161.0357 -0.94
  167.0286 C7H7N2OS- 1 167.0285 0.85
  168.0566 C10H6N3- 1 168.0567 -0.96
  171.0565 C10H7N2O- 2 171.0564 0.9
  172.0404 C10H6NO2- 2 172.0404 -0.07
  173.0482 C10H7NO2- 2 173.0482 -0.39
  173.0719 C10H9N2O- 2 173.072 -0.62
  181.0644 C11H7N3- 2 181.0645 -0.58
  189.0668 C10H9N2O2- 1 189.067 -0.75
  190.0338 C10H8NOS- 1 190.0332 2.9
  191.0617 C13H7N2- 2 191.0615 1.19
  199.0516 C11H7N2O2- 1 199.0513 1.7
  200.0592 C11H8N2O2- 1 200.0591 0.52
  207.0927 C14H11N2- 1 207.0928 -0.49
  208.0881 C13H10N3- 2 208.088 0.28
  233.0394 C11H9N2O2S- 1 233.039 1.41
PK$NUM_PEAK: 99
PK$PEAK: m/z int. rel.int.
  55.019 13862.2 30
  56.9804 37398.7 81
  57.9757 39908 87
  58.996 51061.6 111
  59.9914 4235.6 9
  60.9754 11370.9 24
  65.0145 37858.7 82
  65.9986 32209 70
  66.035 9114.1 19
  67.0303 11936.1 26
  68.0142 59958.9 131
  70.9835 59745.6 130
  71.9913 48874 106
  72.0092 9818.8 21
  72.9753 3798 8
  72.9992 17777.2 38
  73.0118 24353.6 53
  74.007 162651.9 355
  80.0507 22014.9 48
  81.0459 2888.5 6
  81.9758 4088.3 8
  82.0172 4130 9
  83.9913 12100.3 26
  84.9992 11432.2 24
  85.0296 4303.9 9
  86.007 3580.9 7
  87.0274 5149.6 11
  92.0506 12102.3 26
  93.0458 42570.7 93
  94.0662 2565.9 5
  96.0455 23459.8 51
  96.9992 11082.8 24
  97.9943 2430.8 5
  98.007 6036.2 13
  99.9863 66702.6 145
  100.0227 14318.5 31
  101.0067 3007.9 6
  101.0398 12659.3 27
  102.0349 15276.5 33
  104.0379 2104.3 4
  105.0459 37340.2 81
  106.0537 4179.7 9
  107.0615 456856.7 999
  108.0456 56310.2 123
  109.0772 96119.8 210
  110.0071 3401.7 7
  110.0612 2624.1 5
  112.0405 68770.1 150
  114.0383 15371.4 33
  115.0225 8598.8 18
  116.0507 99813.8 218
  117.0346 16976.5 37
  118.0298 2704.2 5
  119.0252 2838.6 6
  119.0616 3747.3 8
  121.041 4969 10
  121.0771 27883 60
  122.0487 15949.8 34
  122.0612 2724.2 5
  123.0564 29730.3 65
  124.0227 32938.2 72
  124.0405 11147.2 24
  125.0067 3072 6
  126.0384 3129.6 6
  128.0507 2658.5 5
  131.0612 2653.4 5
  132.0568 5081.8 11
  133.0408 4992.2 10
  134.0613 13062.2 28
  134.0725 3788 8
  135.0565 100073.5 218
  137.072 12181.5 26
  140.0177 3140 6
  140.0506 4691.8 10
  141.0254 10470.3 22
  142.0331 45592 99
  143.0615 4136 9
  144.0455 3939.3 8
  149.0431 2957 6
  152.0177 2804.3 6
  155.0614 10736 23
  156.0695 34217.6 74
  158.028 2380.9 5
  161.0355 2284.6 4
  167.0286 2537.8 5
  168.0566 4222.4 9
  171.0565 9624.7 21
  172.0404 12117.4 26
  173.0482 40855.9 89
  173.0719 279352.3 610
  181.0644 3110.4 6
  189.0668 2417.8 5
  190.0338 2960.2 6
  191.0617 22627.5 49
  199.0516 4931.6 10
  200.0592 18855.4 41
  207.0927 114483.8 250
  208.0881 8476.5 18
  233.0394 9885.2 21
//

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