ACCESSION: MSBNK-Eawag-EQ308355
RECORD_TITLE: Amoxicillin; LC-ESI-QFT; MS2; CE: 75; 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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$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 2.2 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 364.0974
MS$FOCUSED_ION: PRECURSOR_M/Z 364.0973
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$SPLASH: splash10-00ec-9700000000-dc767a962e9f2608b083
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.9804 C2HS- 1 56.9804 -0.43
  57.9756 CNS- 1 57.9757 -0.92
  58.996 C2H3S- 1 58.9961 -1.94
  59.9913 CH2NS- 1 59.9913 -1.56
  60.9753 CHOS- 1 60.9754 -0.97
  65.0397 C5H5- 1 65.0397 -0.21
  67.0301 C3H3N2- 1 67.0302 -1.07
  70.9835 C2HNS- 1 70.9835 -0.26
  71.9913 C2H2NS- 1 71.9913 -0.19
  72.9992 C2H3NS- 1 72.9992 0.02
  74.007 C2H4NS- 1 74.007 -0.19
  74.991 C2H3OS- 1 74.991 -0.39
  77.0397 C6H5- 1 77.0397 0.34
  82.0171 C3H2N2O- 1 82.0173 -2.09
  83.0251 C3H3N2O- 1 83.0251 0.04
  83.9913 C3H2NS- 1 83.9913 -0.04
  84.9991 C3H3NS- 1 84.9992 -0.69
  86.007 C3H4NS- 1 86.007 -0.04
  89.0178 C2H5N2S- 1 89.0179 -0.7
  93.0346 C6H5O- 1 93.0346 -0.09
  95.0251 C4H3N2O- 1 95.0251 -0.07
  95.0502 C6H7O- 1 95.0502 -0.3
  99.9863 C3H2NOS- 1 99.9863 0.22
  102.0019 C3H4NOS- 1 102.0019 -0.38
  105.0345 C7H5O- 1 105.0346 -0.75
  108.0216 C6H4O2- 1 108.0217 -0.91
  111.0023 C4H3N2S- 1 111.0022 0.52
  111.9863 C4H2NOS- 1 111.9863 0.37
  117.0346 C8H5O- 1 117.0346 -0.07
  118.0299 C7H4NO- 1 118.0298 0.7
  119.0502 C8H7O- 1 119.0502 -0.07
  120.0455 C7H6NO- 1 120.0455 0.11
  121.0295 C7H5O2- 1 121.0295 -0.19
  123.0452 C7H7O2- 1 123.0452 0.38
  123.9988 C6H4OS- 1 123.9988 -0.03
  125.0066 C6H5OS- 1 125.0067 -0.63
  129.0128 C4H5N2OS- 1 129.0128 0.33
  129.0346 C9H5O- 1 129.0346 0.25
  130.03 C8H4NO- 2 130.0298 1.17
  131.0377 C8H5NO- 1 131.0377 0.13
  132.0216 C8H4O2- 2 132.0217 -0.21
  133.0295 C8H5O2- 2 133.0295 -0.17
  134.0609 C8H8NO- 2 134.0611 -1.77
  137.0066 C7H5OS- 1 137.0067 -0.36
  144.0454 C9H6NO- 2 144.0455 -0.33
  145.0294 C9H5O2- 2 145.0295 -0.5
  146.0248 C8H4NO2- 3 146.0248 0.12
  146.0612 C9H8NO- 2 146.0611 0.22
  147.0323 C8H5NO2- 2 147.0326 -2.02
  150.0144 C8H6OS- 1 150.0145 -0.7
  151.0222 C8H7OS- 1 151.0223 -0.92
  162.0019 C8H4NOS- 1 162.0019 0.01
  162.0561 C9H8NO2- 2 162.0561 0.48
  163.0224 C9H7OS- 1 163.0223 0.8
  172.0404 C10H6NO2- 3 172.0404 0.05
  173.0484 C10H7NO2- 3 173.0482 0.83
  188.0172 C10H6NOS- 1 188.0176 -2.12
  206.0285 C10H8NO2S- 1 206.0281 1.73
PK$NUM_PEAK: 58
PK$PEAK: m/z int. rel.int.
  56.9804 15459.2 12
  57.9756 2302.9 1
  58.996 9732.5 8
  59.9913 1759.8 1
  60.9753 2781.3 2
  65.0397 2139.5 1
  67.0301 2788.3 2
  70.9835 3130.1 2
  71.9913 141218 117
  72.9992 276899.4 229
  74.007 407464.1 337
  74.991 32199.4 26
  77.0397 8218.2 6
  82.0171 1766.9 1
  83.0251 429473.8 356
  83.9913 85448.7 70
  84.9991 2589.8 2
  86.007 86551.9 71
  89.0178 6839 5
  93.0346 1204328 999
  95.0251 33973.2 28
  95.0502 105152 87
  99.9863 122918.5 101
  102.0019 33125.5 27
  105.0345 15226.6 12
  108.0216 2240.3 1
  111.0023 17330.4 14
  111.9863 20311.9 16
  117.0346 18703.1 15
  118.0299 33056.6 27
  119.0502 103524.3 85
  120.0455 177860.1 147
  121.0295 2207.9 1
  123.0452 849951.9 705
  123.9988 3212.4 2
  125.0066 11228 9
  129.0128 169154 140
  129.0346 27671.7 22
  130.03 1478.8 1
  131.0377 6515.5 5
  132.0216 238170.1 197
  133.0295 353328.1 293
  134.0609 2419.1 2
  137.0066 54359.6 45
  144.0454 63426.5 52
  145.0294 8497 7
  146.0248 5992.4 4
  146.0612 36291.8 30
  147.0323 2193.5 1
  150.0144 9382.2 7
  151.0222 44664.2 37
  162.0019 27100.9 22
  162.0561 2191.4 1
  163.0224 18123.7 15
  172.0404 64907.2 53
  173.0484 1888.7 1
  188.0172 3981.3 3
  206.0285 2295.4 1
//