ACCESSION: MSBNK-Eawag-EQ308303
RECORD_TITLE: Amoxicillin; LC-ESI-QFT; MS2; CE: 45; 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 3083

CH$NAME: Amoxicillin
CH$NAME: Amoxicillin anhydrous
CH$NAME: (2S,5R,6R)-6-[[(2R)-2-amino-2-(4-hydroxyphenyl)-1-oxoethyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₆H₁₉N₃O₅S
CH$EXACT_MASS: 365.10454
CH$SMILES: CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)C3=CC=C(O)C=C3)C(=O)N2[C@H]1C(O)=O
CH$IUPAC: InChI=1S/C16H19N3O5S/c1-16(2)11(15(23)24)19-13(22)10(14(19)25-16)18-12(21)9(17)7-3-5-8(20)6-4-7/h3-6,9-11,14,20H,17H2,1-2H3,(H,18,21)(H,23,24)/t9-,10-,11+,14-/m1/s1
CH$LINK: CAS 26787-78-0
CH$LINK: CHEBI 2676
CH$LINK: KEGG D07452
CH$LINK: PUBCHEM CID:40467057
CH$LINK: INCHIKEY LSQZJLSUYDQPKJ-NJBDSQKTSA-N
CH$LINK: CHEMSPIDER 31006
CH$LINK: COMPTOX DTXSID3037044

AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$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 2.3 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 366.1119
MS$FOCUSED_ION: PRECURSOR_M/Z 366.1118
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$SPLASH: splash10-03di-1900000000-9e60140bfff56767dbec
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.9949 C2H3S+ 1 58.995 -1.65
  68.0131 C3H2NO+ 1 68.0131 -0.59
  68.0494 C4H6N+ 1 68.0495 -1.26
  69.0448 C3H5N2+ 1 69.0447 0.66
  70.0651 C4H8N+ 1 70.0651 -0.37
  71.0491 C4H7O+ 1 71.0491 -0.3
  72.0808 C4H10N+ 1 72.0808 0.75
  74.006 C2H4NS+ 1 74.0059 0.86
  79.0543 C6H7+ 1 79.0542 0.42
  81.0336 C5H5O+ 1 81.0335 0.85
  82.0652 C5H8N+ 1 82.0651 0.3
  84.0809 C5H10N+ 1 84.0808 1.24
  86.0059 C3H4NS+ 1 86.0059 -0.08
  87.0264 C4H7S+ 1 87.0263 0.83
  91.0542 C7H7+ 1 91.0542 0.04
  94.065 C6H8N+ 1 94.0651 -1.34
  95.0491 C6H7O+ 1 95.0491 -0.01
  96.0444 C5H6NO+ 1 96.0444 0.41
  98.0601 C5H8NO+ 1 98.06 0.71
  99.0441 C5H7O2+ 1 99.0441 0.14
  102.0009 C3H4NOS+ 1 102.0008 1.17
  106.0651 C7H8N+ 1 106.0651 0.14
  107.0491 C7H7O+ 1 107.0491 -0.39
  109.076 C6H9N2+ 1 109.076 -0.5
  110.06 C6H8NO+ 1 110.06 -0.28
  111.0917 C6H11N2+ 1 111.0917 0.32
  112.0758 C6H10NO+ 1 112.0757 1.25
  113.0345 C4H5N2O2+ 1 113.0346 -0.3
  114.0008 C4H4NOS+ 1 114.0008 0.08
  114.0371 C5H8NS+ 1 114.0372 -0.67
  116.0704 C5H10NO2+ 1 116.0706 -1.94
  119.0491 C8H7O+ 1 119.0491 -0.26
  120.0445 C7H6NO+ 1 120.0444 1
  121.0647 C8H9O+ 2 121.0648 -0.67
  122.06 C7H8NO+ 1 122.06 -0.49
  126.0371 C6H8NS+ 1 126.0372 -0.69
  128.0529 C6H10NS+ 1 128.0528 0.57
  128.0707 C6H10NO2+ 1 128.0706 1.05
  129.9958 C4H4NO2S+ 1 129.9957 0.65
  131.0491 C9H7O+ 2 131.0491 -0.16
  133.0284 C8H5O2+ 2 133.0284 -0.34
  133.0524 C8H7NO+ 1 133.0522 1.54
  134.06 C8H8NO+ 2 134.06 0.07
  135.044 C8H7O2+ 2 135.0441 -0.12
  137.0056 C7H5OS+ 1 137.0056 0.06
  137.071 C7H9N2O+ 1 137.0709 0.08
  139.0212 C7H7OS+ 1 139.0212 -0.38
  139.0866 C7H11N2O+ 1 139.0866 0.44
  141.048 C6H9N2S+ 1 141.0481 -0.32
  142.0324 C6H8NOS+ 1 142.0321 1.82
  144.0559 C8H6N3+ 2 144.0556 1.92
  146.06 C9H8NO+ 2 146.06 -0.21
  147.068 C9H9NO+ 1 147.0679 1.19
  148.0755 C9H10NO+ 2 148.0757 -1.08
  151.0212 C8H7OS+ 1 151.0212 -0.01
  153.037 C8H9OS+ 1 153.0369 0.96
  160.0427 C6H10NO2S+ 1 160.0427 0.03
  161.071 C9H9N2O+ 2 161.0709 0.63
  162.0549 C9H8NO2+ 2 162.055 -0.46
  163.0212 C9H7OS+ 1 163.0212 -0.14
  165.0659 C8H9N2O2+ 1 165.0659 0.1
  166.0321 C8H8NOS+ 1 166.0321 0.11
  167.0813 C8H11N2O2+ 1 167.0815 -0.98
  169.043 C7H9N2OS+ 1 169.043 -0.3
  174.055 C10H8NO2+ 3 174.055 0.37
  174.0913 C11H12NO+ 2 174.0913 -0.35
  178.0321 C9H8NOS+ 1 178.0321 -0.23
  180.0477 C9H10NOS+ 1 180.0478 -0.12
  181.043 C8H9N2OS+ 1 181.043 -0.06
  183.0585 C8H11N2OS+ 1 183.0587 -0.77
  183.0763 C8H11N2O3+ 1 183.0764 -0.76
  185.0923 C8H13N2O3+ 1 185.0921 1.03
  188.0166 C10H6NOS+ 1 188.0165 0.53
  190.0325 C10H8NOS+ 1 190.0321 1.83
  190.0498 C10H8NO3+ 2 190.0499 -0.21
  191.0161 C10H7O2S+ 1 191.0161 -0.09
  193.0608 C9H9N2O3+ 1 193.0608 0.42
  194.0271 C9H8NO2S+ 1 194.027 0.28
  201.0419 C11H7NO3+ 2 201.042 -0.72
  206.027 C10H8NO2S+ 1 206.027 0.02
  207.0348 C10H9NO2S+ 1 207.0349 -0.05
  208.0427 C10H10NO2S+ 1 208.0427 -0.03
  209.0379 C9H9N2O2S+ 1 209.0379 -0.17
  211.0543 C9H11N2O2S+ 1 211.0536 3.29
  211.0713 C9H11N2O4+ 1 211.0713 -0.06
  215.0484 C8H11N2O3S+ 3 215.0485 -0.46
  222.0456 C10H10N2O2S+ 1 222.0457 -0.59
  227.0486 C9H11N2O3S+ 2 227.0485 0.27
  234.0221 C11H8NO3S+ 1 234.0219 0.51
  247.09 C13H15N2OS+ 1 247.09 0.24
  275.0851 C14H15N2O2S+ 1 275.0849 0.78
  277.1002 C14H17N2O2S+ 1 277.1005 -1.1
  305.0954 C15H17N2O3S+ 1 305.0954 -0.26
PK$NUM_PEAK: 93
PK$PEAK: m/z int. rel.int.
  58.9949 66309.2 5
  68.0131 84020 6
  68.0494 58995.6 4
  69.0448 16001.8 1
  70.0651 1461176.3 115
  71.0491 104556.8 8
  72.0808 18389.7 1
  74.006 18998.2 1
  79.0543 16282.2 1
  81.0336 18220.8 1
  82.0652 58803.4 4
  84.0809 63481.6 5
  86.0059 684515.7 54
  87.0264 49258.8 3
  91.0542 13853.1 1
  94.065 77120.1 6
  95.0491 40199.6 3
  96.0444 266468.1 21
  98.0601 20065 1
  99.0441 75932.9 5
  102.0009 17871.7 1
  106.0651 160918.2 12
  107.0491 309546.3 24
  109.076 44011.9 3
  110.06 42299.7 3
  111.0917 19374 1
  112.0758 15071.2 1
  113.0345 77317.3 6
  114.0008 12661030.5 999
  114.0371 1079866.5 85
  116.0704 35110.6 2
  119.0491 117131.3 9
  120.0445 12675.1 1
  121.0647 55910.9 4
  122.06 429512.3 33
  126.0371 38419.5 3
  128.0529 38501.1 3
  128.0707 71938.8 5
  129.9958 15788.6 1
  131.0491 38768.6 3
  133.0284 128775 10
  133.0524 63672.4 5
  134.06 5032461.3 397
  135.044 90133.5 7
  137.0056 900643.5 71
  137.071 588838.8 46
  139.0212 207954.4 16
  139.0866 58999.3 4
  141.048 33693.2 2
  142.0324 50957.4 4
  144.0559 14616.2 1
  146.06 105597.9 8
  147.068 61512.5 4
  148.0755 46101.9 3
  151.0212 55398.7 4
  153.037 114028.2 8
  160.0427 1244818 98
  161.071 30594.5 2
  162.0549 594648.1 46
  163.0212 292664.6 23
  165.0659 1157506.1 91
  166.0321 71017 5
  167.0813 49702.4 3
  169.043 39235 3
  174.055 55374.3 4
  174.0913 35608.6 2
  178.0321 577688.2 45
  180.0477 637435.1 50
  181.043 60556.2 4
  183.0585 12769.1 1
  183.0763 14645.2 1
  185.0923 23301.5 1
  188.0166 13502.9 1
  190.0325 36938.9 2
  190.0498 193170.2 15
  191.0161 41056.5 3
  193.0608 229148.4 18
  194.0271 38232.8 3
  201.0419 31964.1 2
  206.027 206987.8 16
  207.0348 12847.5 1
  208.0427 78257.3 6
  209.0379 44986.5 3
  211.0543 57379.3 4
  211.0713 116766.7 9
  215.0484 14140.5 1
  222.0456 44588.1 3
  227.0486 18727.2 1
  234.0221 208487.8 16
  247.09 13055.5 1
  275.0851 82854.3 6
  277.1002 19075.6 1
  305.0954 38872.1 3
//