ACCESSION: MSBNK-Eawag-EQ308304
RECORD_TITLE: Amoxicillin; LC-ESI-QFT; MS2; CE: 60; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal)
AC$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 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$SPLASH: splash10-03di-1900000000-f3065ce1009dda06cf72
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.995 C2H3S+ 1 58.995 -0.13
  65.0385 C5H5+ 1 65.0386 -0.72
  68.013 C3H2NO+ 1 68.0131 -0.74
  68.0494 C4H6N+ 1 68.0495 -0.82
  70.0287 C3H4NO+ 1 70.0287 -0.43
  70.0651 C4H8N+ 1 70.0651 -0.37
  71.0491 C4H7O+ 1 71.0491 -0.72
  72.0807 C4H10N+ 1 72.0808 -0.63
  74.0059 C2H4NS+ 1 74.0059 0.45
  79.0543 C6H7+ 1 79.0542 0.8
  81.0335 C5H5O+ 1 81.0335 -0.01
  82.0652 C5H8N+ 1 82.0651 0.3
  84.0808 C5H10N+ 1 84.0808 0.29
  86.0059 C3H4NS+ 1 86.0059 -0.19
  87.0263 C4H7S+ 1 87.0263 -0.2
  89.0387 C7H5+ 1 89.0386 1.61
  91.0542 C7H7+ 1 91.0542 -0.29
  94.0651 C6H8N+ 1 94.0651 -0.06
  95.049 C6H7O+ 1 95.0491 -0.96
  96.0444 C5H6NO+ 1 96.0444 0.1
  97.0397 C4H5N2O+ 1 97.0396 0.73
  98.06 C5H8NO+ 1 98.06 -0.21
  98.1293 C2H16N3O+ 1 98.1288 4.8
  99.0441 C5H7O2+ 1 99.0441 0.85
  102.0008 C3H4NOS+ 1 102.0008 -0.31
  105.0335 C7H5O+ 1 105.0335 0.46
  106.0651 C7H8N+ 1 106.0651 0.14
  107.0491 C7H7O+ 1 107.0491 -0.01
  109.076 C6H9N2+ 1 109.076 -0.23
  110.06 C6H8NO+ 1 110.06 -0.18
  111.0918 C6H11N2+ 1 111.0917 0.68
  113.0346 C4H5N2O2+ 1 113.0346 0.05
  114.0008 C4H4NOS+ 1 114.0008 -0.1
  114.0371 C5H8NS+ 1 114.0372 -1.11
  116.0494 C8H6N+ 2 116.0495 -0.74
  116.0704 C5H10NO2+ 1 116.0706 -2.02
  117.0572 C8H7N+ 2 117.0573 -0.95
  119.0492 C8H7O+ 1 119.0491 0.24
  120.0444 C7H6NO+ 1 120.0444 0.08
  120.0569 C8H8O+ 2 120.057 -0.89
  121.0647 C8H9O+ 2 121.0648 -0.84
  122.06 C7H8NO+ 1 122.06 -0.49
  126.0371 C6H8NS+ 1 126.0372 -0.61
  128.0528 C6H10NS+ 1 128.0528 -0.13
  128.0707 C6H10NO2+ 1 128.0706 0.9
  129.9959 C4H4NO2S+ 1 129.9957 1.49
  131.0492 C9H7O+ 1 131.0491 0.68
  132.0443 C8H6NO+ 2 132.0444 -0.68
  132.057 C9H8O+ 1 132.057 0.56
  133.0283 C8H5O2+ 2 133.0284 -0.57
  133.0523 C8H7NO+ 1 133.0522 0.71
  134.0364 C8H6O2+ 1 134.0362 1.04
  134.06 C8H8NO+ 2 134.06 -0.15
  135.0262 C8H7S+ 1 135.0263 -0.8
  135.0441 C8H7O2+ 1 135.0441 0.4
  136.0758 C8H10NO+ 1 136.0757 0.59
  137.0056 C7H5OS+ 1 137.0056 0.06
  137.0709 C7H9N2O+ 1 137.0709 -0.29
  138.0135 C7H6OS+ 1 138.0134 0.82
  139.0212 C7H7OS+ 1 139.0212 -0.02
  139.0866 C7H11N2O+ 1 139.0866 0.08
  141.0482 C6H9N2S+ 1 141.0481 0.46
  142.0323 C6H8NOS+ 1 142.0321 1.05
  144.0557 C8H6N3+ 2 144.0556 0.25
  145.052 C9H7NO+ 2 145.0522 -1.42
  145.0648 C10H9O+ 2 145.0648 0.34
  146.06 C9H8NO+ 2 146.06 -0.28
  147.0262 C9H7S+ 1 147.0263 -0.87
  147.0679 C9H9NO+ 2 147.0679 0.37
  148.0759 C9H10NO+ 1 148.0757 1.55
  151.0213 C8H7OS+ 1 151.0212 0.58
  153.0368 C8H9OS+ 1 153.0369 -0.08
  154.0326 C7H8NOS+ 1 154.0321 3.3
  160.0427 C6H10NO2S+ 1 160.0427 -0.1
  161.0711 C9H9N2O+ 2 161.0709 1.18
  162.0549 C9H8NO2+ 2 162.055 -0.4
  163.0211 C9H7OS+ 1 163.0212 -0.81
  165.0659 C8H9N2O2+ 1 165.0659 -0.02
  166.0319 C8H8NOS+ 1 166.0321 -0.97
  167.0815 C8H11N2O2+ 1 167.0815 0.28
  169.043 C7H9N2OS+ 1 169.043 -0.3
  173.0712 C10H9N2O+ 2 173.0709 1.8
  174.0548 C10H8NO2+ 3 174.055 -0.78
  174.0914 C11H12NO+ 2 174.0913 0.34
  178.0321 C9H8NOS+ 1 178.0321 -0.01
  180.0477 C9H10NOS+ 1 180.0478 -0.4
  181.0432 C8H9N2OS+ 1 181.043 1.27
  185.0919 C8H13N2O3+ 1 185.0921 -1.07
  188.0165 C10H6NOS+ 1 188.0165 0.42
  190.0321 C10H8NOS+ 1 190.0321 -0.16
  190.0501 C10H8NO3+ 2 190.0499 1.27
  191.0162 C10H7O2S+ 1 191.0161 0.54
  193.0606 C9H9N2O3+ 1 193.0608 -0.82
  201.0421 C11H7NO3+ 2 201.042 0.08
  206.0271 C10H8NO2S+ 1 206.027 0.36
  208.0429 C10H10NO2S+ 1 208.0427 1.17
  209.0378 C9H9N2O2S+ 1 209.0379 -0.55
  211.0534 C9H11N2O2S+ 1 211.0536 -0.88
  216.0122 C11H6NO2S+ 1 216.0114 3.72
  216.1018 C13H14NO2+ 3 216.1019 -0.39
  234.0216 C11H8NO3S+ 1 234.0219 -1.37
  275.0855 C14H15N2O2S+ 1 275.0849 2.24
PK$NUM_PEAK: 102
PK$PEAK: m/z int. rel.int.
  58.995 182366.6 15
  65.0385 13636.5 1
  68.013 203384.2 17
  68.0494 137654.8 11
  70.0287 121780.6 10
  70.0651 1459526.1 125
  71.0491 95615.7 8
  72.0807 33967.5 2
  74.0059 47201.2 4
  79.0543 76711.5 6
  81.0335 12810.8 1
  82.0652 113275.7 9
  84.0808 38519.5 3
  86.0059 1462340.6 125
  87.0263 123103.1 10
  89.0387 12865.4 1
  91.0542 66994.7 5
  94.0651 228294.9 19
  95.049 81383.9 6
  96.0444 336016.7 28
  97.0397 30206.7 2
  98.06 38022.9 3
  98.1293 18920.8 1
  99.0441 76023.3 6
  102.0008 16087.6 1
  105.0335 13688.8 1
  106.0651 502312.5 43
  107.0491 721380.4 61
  109.076 84360.2 7
  110.06 82688.4 7
  111.0918 39643.4 3
  113.0346 54373 4
  114.0008 11662788.3 999
  114.0371 1514838.7 129
  116.0494 20693 1
  116.0704 15769.2 1
  117.0572 40968.4 3
  119.0492 179367.3 15
  120.0444 43321.7 3
  120.0569 15841.3 1
  121.0647 86740.4 7
  122.06 526247 45
  126.0371 56630.2 4
  128.0528 17824.4 1
  128.0707 54287.9 4
  129.9959 48326.9 4
  131.0492 49964.4 4
  132.0443 12750.6 1
  132.057 35214.2 3
  133.0283 120449.1 10
  133.0523 122716.1 10
  134.0364 295690.7 25
  134.06 5825816.9 499
  135.0262 13537.5 1
  135.0441 73931.5 6
  136.0758 14196.9 1
  137.0056 1127736.5 96
  137.0709 789844.5 67
  138.0135 18381.8 1
  139.0212 221839.1 19
  139.0866 55943.9 4
  141.0482 33487 2
  142.0323 89177.9 7
  144.0557 71552.2 6
  145.052 18277.7 1
  145.0648 13816.1 1
  146.06 175908.5 15
  147.0262 12476.1 1
  147.0679 69255.2 5
  148.0759 17835.1 1
  151.0213 117557.9 10
  153.0368 117474.4 10
  154.0326 12498.2 1
  160.0427 684843.2 58
  161.0711 34062.6 2
  162.0549 653407.8 55
  163.0211 410666 35
  165.0659 654143.1 56
  166.0319 60747.7 5
  167.0815 13678.2 1
  169.043 30943.8 2
  173.0712 14181.8 1
  174.0548 70723.1 6
  174.0914 39747.7 3
  178.0321 590013.2 50
  180.0477 332064.2 28
  181.0432 63292.4 5
  185.0919 16368.3 1
  188.0165 39604.4 3
  190.0321 32640.6 2
  190.0501 35364.2 3
  191.0162 16937.7 1
  193.0606 47908.8 4
  201.0421 31508.3 2
  206.0271 143937.3 12
  208.0429 19639.3 1
  209.0378 17086.3 1
  211.0534 39900.4 3
  216.0122 13129.2 1
  216.1018 38832.9 3
  234.0216 81670.1 6
  275.0855 16570.9 1
//