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MassBank Record: MSBNK-Eawag-EQ320707

Oxacillin; LC-ESI-QFT; MS2; CE: 120; R=35000; [M+H]+

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

ACCESSION: MSBNK-Eawag-EQ320707
RECORD_TITLE: Oxacillin; LC-ESI-QFT; MS2; CE: 120; 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 3207

CH$NAME: Oxacillin
CH$NAME: (2S,5R,6R)-3,3-dimethyl-6-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C19H19N3O5S
CH$EXACT_MASS: 401.10454
CH$SMILES: CC1=C(C(=O)N[C@H]2[C@H]3SC(C)(C)[C@@H](N3C2=O)C(O)=O)C(=NO1)C1=CC=CC=C1
CH$IUPAC: InChI=1S/C19H19N3O5S/c1-9-11(12(21-27-9)10-7-5-4-6-8-10)15(23)20-13-16(24)22-14(18(25)26)19(2,3)28-17(13)22/h4-8,13-14,17H,1-3H3,(H,20,23)(H,25,26)/t13-,14+,17-/m1/s1
CH$LINK: CAS 1173-88-2
CH$LINK: CHEBI 7809
CH$LINK: KEGG C07334
CH$LINK: PUBCHEM CID:6196
CH$LINK: INCHIKEY UWYHMGVUTGAWSP-JKIFEVAISA-N
CH$LINK: CHEMSPIDER 5961
CH$LINK: COMPTOX DTXSID8023397

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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 (nominal)
AC$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 8.5 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 402.1116
MS$FOCUSED_ION: PRECURSOR_M/Z 402.1118
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$SPLASH: splash10-0k92-9200000000-a405a812cf5f1a2f17e1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0151 C4H2+ 1 50.0151 0.77
  51.023 C4H3+ 1 51.0229 0.85
  52.0182 C3H2N+ 1 52.0182 -0.11
  53.0386 C4H5+ 1 53.0386 0.63
  53.9975 C2NO+ 1 53.9974 0.18
  54.0338 C3H4N+ 1 54.0338 0.08
  55.0179 C3H3O+ 1 55.0178 0.52
  55.0543 C4H7+ 1 55.0542 0.61
  56.0495 C3H6N+ 1 56.0495 -0.46
  57.9871 C2H2S+ 1 57.9872 -0.73
  58.995 C2H3S+ 1 58.995 0.21
  59.9665 COS+ 1 59.9664 0.38
  59.9902 CH2NS+ 1 59.9902 -0.77
  62.0059 CH4NS+ 1 62.0059 0.22
  63.0229 C5H3+ 1 63.0229 -0.1
  65.0022 C4HO+ 1 65.0022 0.75
  65.0386 C5H5+ 1 65.0386 0.21
  66.0338 C4H4N+ 1 66.0338 -0.24
  67.0416 C4H5N+ 1 67.0417 -1.2
  67.0542 C5H7+ 1 67.0542 0.35
  67.9893 C3O2+ 1 67.9893 0.14
  68.0131 C3H2NO+ 1 68.0131 0.73
  68.0494 C4H6N+ 1 68.0495 -0.38
  68.997 C3HO2+ 1 68.9971 -1.24
  69.0447 C3H5N2+ 1 69.0447 -0.07
  70.0651 C4H8N+ 1 70.0651 -0.08
  70.9949 C3H3S+ 1 70.995 -1.66
  71.0491 C4H7O+ 1 71.0491 -0.44
  72.0027 C3H4S+ 1 72.0028 -1.15
  72.0807 C4H10N+ 1 72.0808 -0.91
  73.0106 C3H5S+ 1 73.0106 -0.1
  74.0059 C2H4NS+ 1 74.0059 0.59
  75.0229 C6H3+ 1 75.0229 -0.09
  75.0263 C3H7S+ 1 75.0263 -0.5
  77.0385 C6H5+ 1 77.0386 -0.47
  78.0464 C6H6+ 1 78.0464 -0.15
  79.029 C4H3N2+ 1 79.0291 -1.07
  79.0541 C6H7+ 1 79.0542 -1.73
  80.0495 C5H6N+ 1 80.0495 0.05
  81.0335 C5H5O+ 1 81.0335 0.23
  81.0447 C4H5N2+ 1 81.0447 0.31
  81.0573 C5H7N+ 1 81.0573 -0.13
  82.0649 C5H8N+ 1 82.0651 -2.87
  85.0106 C4H5S+ 1 85.0106 -0.21
  86.0059 C3H4NS+ 1 86.0059 0.27
  87.0263 C4H7S+ 1 87.0263 0.37
  89.0386 C7H5+ 1 89.0386 0.04
  90.0339 C6H4N+ 1 90.0338 0.27
  90.0465 C7H6+ 1 90.0464 1.09
  91.0543 C7H7+ 1 91.0542 0.37
  93.0448 C5H5N2+ 1 93.0447 1.35
  94.0413 C6H6O+ 1 94.0413 0.36
  94.0652 C6H8N+ 1 94.0651 0.9
  95.0492 C6H7O+ 1 95.0491 0.2
  100.0214 C4H6NS+ 1 100.0215 -1.87
  102.0464 C8H6+ 1 102.0464 0.18
  103.0542 C8H7+ 1 103.0542 0.13
  104.0495 C7H6N+ 1 104.0495 0.14
  105.0448 C6H5N2+ 1 105.0447 0.43
  106.0397 C5H4N3+ 1 106.04 -2.96
  107.0477 C5H5N3+ 1 107.0478 -0.92
  109.0648 C7H9O+ 1 109.0648 0.26
  112.0215 C5H6NS+ 1 112.0215 -0.86
  113.0295 C5H7NS+ 1 113.0294 0.87
  114.0373 C5H8NS+ 1 114.0372 0.47
  115.0415 C8H5N+ 2 115.0417 -0.96
  115.0543 C9H7+ 1 115.0542 0.29
  116.0495 C8H6N+ 1 116.0495 0.38
  117.0573 C8H7N+ 1 117.0573 0.25
  118.0651 C8H8N+ 1 118.0651 -0.22
  119.0603 C7H7N2+ 1 119.0604 -0.79
  128.0494 C9H6N+ 2 128.0495 -0.43
  129.0448 C8H5N2+ 2 129.0447 0.58
  129.0574 C9H7N+ 2 129.0573 0.46
  130.0652 C9H8N+ 1 130.0651 0.34
  133.0761 C8H9N2+ 1 133.076 0.42
  140.0495 C10H6N+ 2 140.0495 -0.18
  142.0526 C9H6N2+ 2 142.0525 0.43
  142.0651 C10H8N+ 2 142.0651 -0.18
  143.0607 C9H7N2+ 2 143.0604 2.55
  144.0445 C9H6NO+ 2 144.0444 0.48
  146.0602 C9H8NO+ 1 146.06 1.16
  155.0602 C10H7N2+ 1 155.0604 -1.13
  156.0683 C10H8N2+ 2 156.0682 0.71
  168.0685 C11H8N2+ 2 168.0682 2.02
  169.0757 C11H9N2+ 1 169.076 -2.16
PK$NUM_PEAK: 86
PK$PEAK: m/z int. rel.int.
  50.0151 1960791.1 123
  51.023 4034090.5 253
  52.0182 174503.5 10
  53.0386 8111097.5 510
  53.9975 40139.1 2
  54.0338 275493.2 17
  55.0179 254201.2 15
  55.0543 259455 16
  56.0495 82154 5
  57.9871 89317.8 5
  58.995 2610054.8 164
  59.9665 177725.1 11
  59.9902 20182.1 1
  62.0059 252618.4 15
  63.0229 198154.8 12
  65.0022 88980.9 5
  65.0386 484023.6 30
  66.0338 72581.7 4
  67.0416 34142.6 2
  67.0542 103548.5 6
  67.9893 20689.8 1
  68.0131 183759.9 11
  68.0494 37968 2
  68.997 27681.6 1
  69.0447 192558.1 12
  70.0651 3291686.5 207
  70.9949 29375.8 1
  71.0491 79897.3 5
  72.0027 22350.4 1
  72.0807 31021.6 1
  73.0106 41223.5 2
  74.0059 24285.6 1
  75.0229 38653.5 2
  75.0263 93973.9 5
  77.0385 7360493 462
  78.0464 375814 23
  79.029 35059.5 2
  79.0541 73515.5 4
  80.0495 333934.2 21
  81.0335 422479.1 26
  81.0447 588718.1 37
  81.0573 126128.2 7
  82.0649 27789.9 1
  85.0106 581888.5 36
  86.0059 47312.5 2
  87.0263 4748989 298
  89.0386 2586264 162
  90.0339 124577.5 7
  90.0465 39239 2
  91.0543 562982.8 35
  93.0448 85014.2 5
  94.0413 205644.8 12
  94.0652 87241.9 5
  95.0492 15882363 999
  100.0214 67898.6 4
  102.0464 128157.6 8
  103.0542 1705880.9 107
  104.0495 340614.2 21
  105.0448 9230936 580
  106.0397 30924.2 1
  107.0477 36516.6 2
  109.0648 84644 5
  112.0215 102905.9 6
  113.0295 40269.5 2
  114.0373 2588457 162
  115.0415 46206.4 2
  115.0543 210235.5 13
  116.0495 1606179.8 101
  117.0573 178626.4 11
  118.0651 79111.9 4
  119.0603 96814.2 6
  128.0494 301559.4 18
  129.0448 36488.3 2
  129.0574 28766.9 1
  130.0652 333981.3 21
  133.0761 34903.5 2
  140.0495 85516.7 5
  142.0526 115131.5 7
  142.0651 24096.8 1
  143.0607 38737 2
  144.0445 412864.5 25
  146.0602 42367.5 2
  155.0602 91808.3 5
  156.0683 34779.3 2
  168.0685 42947 2
  169.0757 30280.2 1
//

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