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MassBank Record: MSBNK-Eawag-EQ320754

Oxacillin; LC-ESI-QFT; MS2; CE: 60; R=35000; [M-H]-

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

ACCESSION: MSBNK-Eawag-EQ320754
RECORD_TITLE: Oxacillin; LC-ESI-QFT; MS2; CE: 60; R=35000; [M-H]-
DATE: 2015.08.26
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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal)
AC$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 8.4 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 400.097
MS$FOCUSED_ION: PRECURSOR_M/Z 400.0973
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$SPLASH: splash10-00e9-9530000000-81bb9ec609f6a7e8c6dd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0189 C3H3O- 1 55.0189 -0.33
  56.9805 C2HS- 1 56.9804 1.67
  57.9757 CNS- 1 57.9757 0.63
  58.0299 C2H4NO- 1 58.0298 0.22
  58.9961 C2H3S- 1 58.9961 0.6
  65.9986 C3NO- 1 65.9985 0.65
  69.9757 C2NS- 1 69.9757 0.09
  70.9836 C2HNS- 1 70.9835 1.71
  71.9915 C2H2NS- 1 71.9913 1.76
  72.9993 C2H3NS- 1 72.9992 1.94
  74.0071 C2H4NS- 1 74.007 1.84
  74.9911 C2H3OS- 1 74.991 1.34
  82.0299 C4H4NO- 1 82.0298 0.64
  83.0139 C4H3O2- 1 83.0139 0.81
  83.9913 C3H2NS- 1 83.9913 0.08
  85.0118 C4H5S- 1 85.0117 1.12
  94.0299 C5H4NO- 1 94.0298 0.99
  96.0092 C4H2NO2- 1 96.0091 0.92
  96.0456 C5H6NO- 1 96.0455 0.65
  97.9708 C3NOS- 1 97.9706 2.26
  99.9863 C3H2NOS- 1 99.9863 0.72
  101.0397 C8H5- 1 101.0397 -0.04
  102.0351 C7H4N- 1 102.0349 1.64
  106.0171 C5H2N2O- 1 106.0173 -1.33
  107.0252 C5H3N2O- 1 107.0251 0.88
  110.9911 C5H3OS- 1 110.991 0.82
  112.9941 C4H3NOS- 1 112.9941 0.24
  114.002 C4H4NOS- 1 114.0019 0.54
  116.0507 C8H6N- 1 116.0506 1.01
  117.0346 C8H5O- 1 117.0346 0.53
  120.0329 C6H4N2O- 1 120.0329 -0.34
  122.025 C6H4NO2- 1 122.0248 1.79
  124.0405 C6H6NO2- 1 124.0404 0.39
  133.0119 C8H5S- 1 133.0117 1.24
  140.0509 C10H6N- 2 140.0506 2.27
  142.0663 C10H8N- 2 142.0662 0.61
  143.0615 C9H7N2- 2 143.0615 0.41
  144.0455 C9H6NO- 3 144.0455 0.3
  146.0198 C9H6S- 1 146.0196 1.51
  147.0274 C9H7S- 1 147.0274 -0.1
  156.0128 C6H6NO2S- 1 156.0125 1.84
  156.0689 C10H8N2- 1 156.0693 -2.73
  157.0772 C10H9N2- 2 157.0771 0.82
  158.0612 C10H8NO- 3 158.0611 0.52
  159.0565 C9H7N2O- 2 159.0564 0.59
  161.018 C8H5N2S- 1 161.0179 0.98
  169.0408 C10H5N2O- 2 169.0407 0.32
  170.062 C5H14O4S- 1 170.0618 0.95
  171.0565 C10H7N2O- 2 171.0564 0.61
  172.0228 C10H6NS- 1 172.0226 0.79
  173.0305 C10H7NS- 1 173.0305 0.06
  174.0384 C10H8NS- 1 174.0383 0.44
  182.0486 C11H6N2O- 2 182.0486 0.43
  182.0609 C12H8NO- 3 182.0611 -1.19
  183.0565 C11H7N2O- 2 183.0564 0.46
  184.0404 C11H6NO2- 3 184.0404 0.1
  184.0642 C11H8N2O- 2 184.0642 -0.17
  185.072 C11H9N2O- 2 185.072 0.02
  197.0716 C12H9N2O- 1 197.072 -2.21
  198.0561 C12H8NO2- 3 198.0561 0.09
  199.0514 C11H7N2O2- 2 199.0513 0.7
  200.0592 C11H8N2O2- 2 200.0591 0.57
  201.0254 C11H7NOS- 1 201.0254 -0.02
  201.067 C11H9N2O2- 2 201.067 0.49
  208.0643 C13H8N2O- 2 208.0642 0.33
  211.0515 C12H7N2O2- 2 211.0513 1.13
  215.0288 C11H7N2OS- 1 215.0285 1.45
  216.0362 C11H8N2OS- 1 216.0363 -0.38
  216.0541 C11H8N2O3- 1 216.054 0.32
  217.0442 C11H9N2OS- 1 217.0441 0.47
  225.0672 C13H9N2O2- 2 225.067 0.93
  226.0749 C13H10N2O2- 2 226.0748 0.72
  227.0828 C13H11N2O2- 2 227.0826 0.66
  240.054 C13H8N2O3- 1 240.054 0
  241.0445 C13H9N2OS- 1 241.0441 1.46
  257.0388 C13H9N2O2S- 1 257.039 -0.9
  258.047 C13H10N2O2S- 1 258.0468 0.59
  259.055 C13H11N2O2S- 1 259.0547 1.27
PK$NUM_PEAK: 78
PK$PEAK: m/z int. rel.int.
  55.0189 15947.1 4
  56.9805 22349.3 6
  57.9757 367574.3 108
  58.0299 269149.5 79
  58.9961 577056.9 170
  65.9986 533525.2 157
  69.9757 19662.8 5
  70.9836 939505.7 278
  71.9915 1595743.4 472
  72.9993 658092.8 194
  74.0071 31123.5 9
  74.9911 3374596.2 999
  82.0299 2035374 602
  83.0139 2179209.2 645
  83.9913 35433.8 10
  85.0118 75501.5 22
  94.0299 118653.8 35
  96.0092 70082.8 20
  96.0456 64756.1 19
  97.9708 29157.1 8
  99.9863 415922.1 123
  101.0397 87245.4 25
  102.0351 19574.5 5
  106.0171 37087.4 10
  107.0252 32092.9 9
  110.9911 39231.3 11
  112.9941 157407.2 46
  114.002 193528 57
  116.0507 90914.4 26
  117.0346 61069.2 18
  120.0329 26065.4 7
  122.025 128319.8 37
  124.0405 23574.7 6
  133.0119 23791.1 7
  140.0509 29865.7 8
  142.0663 147132.9 43
  143.0615 781261.6 231
  144.0455 294036.3 87
  146.0198 18034.9 5
  147.0274 85374 25
  156.0128 39660.8 11
  156.0689 23590.1 6
  157.0772 18525.4 5
  158.0612 261213 77
  159.0565 22875.8 6
  161.018 30786.7 9
  169.0408 162194.3 48
  170.062 19697.9 5
  171.0565 370369.6 109
  172.0228 133371.1 39
  173.0305 1308951.2 387
  174.0384 1016342.9 300
  182.0486 61280.3 18
  182.0609 271364 80
  183.0565 114437.2 33
  184.0404 182377.3 53
  184.0642 408515.1 120
  185.072 726865.5 215
  197.0716 26897.9 7
  198.0561 22476.9 6
  199.0514 272540.1 80
  200.0592 431267.2 127
  201.0254 66857.6 19
  201.067 530342.4 157
  208.0643 88490.7 26
  211.0515 114046.5 33
  215.0288 221334.4 65
  216.0362 394689.6 116
  216.0541 86722.6 25
  217.0442 399365.8 118
  225.0672 2486278.5 736
  226.0749 68225.7 20
  227.0828 114401.7 33
  240.054 25407.5 7
  241.0445 82343 24
  257.0388 22743.8 6
  258.047 76701.6 22
  259.055 40583.9 12
//

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