ACCESSION: MSBNK-Eawag-EQ308306
RECORD_TITLE: Amoxicillin; LC-ESI-QFT; MS2; CE: 90; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$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$SPLASH: splash10-06s9-5900000000-cd377b53cefaa4b23c6f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.9872 C2H2S+ 1 57.9872 0.47
  58.995 C2H3S+ 1 58.995 0.38
  62.0058 CH4NS+ 1 62.0059 -0.91
  65.0386 C5H5+ 1 65.0386 0.05
  67.0542 C5H7+ 1 67.0542 -0.55
  68.0131 C3H2NO+ 1 68.0131 0.15
  68.0495 C4H6N+ 1 68.0495 -0.23
  68.9793 C3HS+ 1 68.9793 -0.54
  69.0447 C3H5N2+ 1 69.0447 -0.21
  70.0288 C3H4NO+ 1 70.0287 0.57
  70.0651 C4H8N+ 1 70.0651 -0.37
  71.0491 C4H7O+ 1 71.0491 -0.72
  72.0808 C4H10N+ 1 72.0808 -0.22
  74.0059 C2H4NS+ 1 74.0059 0.59
  77.0386 C6H5+ 1 77.0386 -0.35
  78.0464 C6H6+ 1 78.0464 0.11
  79.0542 C6H7+ 1 79.0542 -0.08
  81.0335 C5H5O+ 1 81.0335 0.48
  81.0573 C5H7N+ 1 81.0573 -0.25
  82.0652 C5H8N+ 1 82.0651 0.42
  84.0807 C5H10N+ 1 84.0808 -0.54
  85.0108 C4H5S+ 1 85.0106 1.32
  85.0397 C3H5N2O+ 1 85.0396 1.19
  86.0059 C3H4NS+ 1 86.0059 0.04
  86.99 C3H3OS+ 1 86.9899 0.55
  87.0263 C4H7S+ 1 87.0263 -0.32
  89.0385 C7H5+ 1 89.0386 -0.52
  91.0542 C7H7+ 1 91.0542 -0.18
  92.0494 C6H6N+ 1 92.0495 -0.6
  94.0652 C6H8N+ 1 94.0651 0.36
  95.0491 C6H7O+ 1 95.0491 -0.12
  96.0444 C5H6NO+ 1 96.0444 0.41
  98.06 C5H8NO+ 1 98.06 -0.61
  99.044 C5H7O2+ 1 99.0441 -0.67
  103.0542 C8H7+ 1 103.0542 -0.55
  105.0335 C7H5O+ 1 105.0335 -0.01
  105.0448 C6H5N2+ 1 105.0447 0.62
  106.0414 C7H6O+ 1 106.0413 0.51
  106.0651 C7H8N+ 1 106.0651 0.14
  107.0491 C7H7O+ 1 107.0491 -0.01
  108.0445 C6H6NO+ 1 108.0444 1.2
  109.0106 C6H5S+ 1 109.0106 -0.16
  109.0761 C6H9N2+ 1 109.076 0.32
  110.06 C6H8NO+ 1 110.06 -0.28
  113.0345 C4H5N2O2+ 1 113.0346 -0.56
  114.0008 C4H4NOS+ 1 114.0008 -0.27
  114.0372 C5H8NS+ 1 114.0372 -0.32
  116.0494 C8H6N+ 1 116.0495 -0.39
  117.0572 C8H7N+ 1 117.0573 -0.52
  118.065 C8H8N+ 2 118.0651 -0.73
  119.0491 C8H7O+ 1 119.0491 -0.35
  120.0444 C7H6NO+ 1 120.0444 0.33
  120.0568 C8H8O+ 2 120.057 -1.05
  121.0647 C8H9O+ 2 121.0648 -1
  122.0599 C7H8NO+ 1 122.06 -0.82
  123.0259 C7H7S+ 1 123.0263 -2.99
  126.037 C6H8NS+ 1 126.0372 -1.48
  128.0709 C6H10NO2+ 1 128.0706 2.07
  129.9957 C4H4NO2S+ 1 129.9957 -0.58
  131.0366 C8H5NO+ 1 131.0366 0.04
  131.0491 C9H7O+ 2 131.0491 -0.16
  132.0444 C8H6NO+ 1 132.0444 0.38
  132.0572 C9H8O+ 1 132.057 2.07
  133.0286 C8H5O2+ 1 133.0284 1.23
  133.0522 C8H7NO+ 1 133.0522 0.26
  134.0364 C8H6O2+ 1 134.0362 1.26
  134.06 C8H8NO+ 2 134.06 -0.08
  135.0264 C8H7S+ 1 135.0263 0.46
  135.0678 C8H9NO+ 2 135.0679 -0.34
  136.0756 C8H10NO+ 2 136.0757 -0.59
  137.0056 C7H5OS+ 1 137.0056 -0.02
  137.0709 C7H9N2O+ 1 137.0709 -0.51
  138.0135 C7H6OS+ 1 138.0134 0.6
  139.0212 C7H7OS+ 1 139.0212 -0.45
  141.048 C6H9N2S+ 1 141.0481 -0.32
  142.0322 C6H8NOS+ 1 142.0321 0.41
  144.0444 C9H6NO+ 3 144.0444 0
  144.0557 C8H6N3+ 2 144.0556 0.32
  145.0523 C9H7NO+ 3 145.0522 0.31
  146.0601 C9H8NO+ 2 146.06 0.13
  147.0262 C9H7S+ 1 147.0263 -0.66
  147.0676 C9H9NO+ 2 147.0679 -1.67
  150.0137 C8H6OS+ 1 150.0134 1.88
  151.0213 C8H7OS+ 1 151.0212 0.58
  160.0427 C6H10NO2S+ 1 160.0427 0.28
  161.0709 C9H9N2O+ 2 161.0709 0
  162.0549 C9H8NO2+ 2 162.055 -0.34
  163.0211 C9H7OS+ 1 163.0212 -0.5
  165.0658 C8H9N2O2+ 1 165.0659 -0.57
  173.0301 C10H7NS+ 1 173.0294 4.15
  178.0321 C9H8NOS+ 1 178.0321 -0.18
  185.0711 C11H9N2O+ 2 185.0709 1.03
  189.0246 C10H7NOS+ 1 189.0243 1.82
PK$NUM_PEAK: 93
PK$PEAK: m/z int. rel.int.
  57.9872 40825.8 9
  58.995 817746.1 186
  62.0058 7788.2 1
  65.0386 82406.3 18
  67.0542 43490.6 9
  68.0131 601877.8 137
  68.0495 261272.3 59
  68.9793 41120.7 9
  69.0447 74559.7 17
  70.0288 72225.4 16
  70.0651 896764.9 204
  71.0491 54304.5 12
  72.0808 32862.9 7
  74.0059 43954.1 10
  77.0386 34469.8 7
  78.0464 81200.7 18
  79.0542 430493.6 98
  81.0335 20151 4
  81.0573 19676.2 4
  82.0652 79352.8 18
  84.0807 33294.1 7
  85.0108 15378.1 3
  85.0397 14247.3 3
  86.0059 4374293.7 999
  86.99 44613.1 10
  87.0263 473845.5 108
  89.0385 141575.6 32
  91.0542 401302.5 91
  92.0494 53193.7 12
  94.0652 221936.8 50
  95.0491 505433.6 115
  96.0444 205773.7 46
  98.06 8606.6 1
  99.044 13453.2 3
  103.0542 12437.2 2
  105.0335 149192.8 34
  105.0448 62167.3 14
  106.0414 157118.3 35
  106.0651 1121027.9 256
  107.0491 2861690.9 653
  108.0445 9767.1 2
  109.0106 93514 21
  109.0761 121677.2 27
  110.06 56135.2 12
  113.0345 9161.1 2
  114.0008 4139079.7 945
  114.0372 1022566 233
  116.0494 200027 45
  117.0572 246506.5 56
  118.065 37691.4 8
  119.0491 241669.3 55
  120.0444 80880.6 18
  120.0568 98517.8 22
  121.0647 17599.6 4
  122.0599 191522.5 43
  123.0259 10836.4 2
  126.037 22809.8 5
  128.0709 16282 3
  129.9957 67169.6 15
  131.0366 10340.6 2
  131.0491 33274.1 7
  132.0444 43391 9
  132.0572 10734.1 2
  133.0286 55896.6 12
  133.0522 481490.1 109
  134.0364 206623.6 47
  134.06 3126805.6 714
  135.0264 46012.9 10
  135.0678 12778.7 2
  136.0756 9191.3 2
  137.0056 1112216.3 254
  137.0709 144097.3 32
  138.0135 15305.6 3
  139.0212 117178.6 26
  141.048 9179.1 2
  142.0322 13206.6 3
  144.0444 33595.5 7
  144.0557 209260.8 47
  145.0523 32578.4 7
  146.0601 192963.8 44
  147.0262 8136.9 1
  147.0676 12563.1 2
  150.0137 8012.4 1
  151.0213 92341.6 21
  160.0427 32707.5 7
  161.0709 37132.8 8
  162.0549 206235.1 47
  163.0211 189968.2 43
  165.0658 13160.3 3
  173.0301 9353.9 2
  178.0321 88532.7 20
  185.0711 9584.1 2
  189.0246 10228.5 2
//