ACCESSION: MSBNK-Eawag-EQ308301
RECORD_TITLE: Amoxicillin; LC-ESI-QFT; MS2; CE: 15; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 (nominal)
AC$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$SPLASH: splash10-06r2-0589000000-9c90c12d4fbef3a04a14
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  70.0287 C3H4NO+ 1 70.0287 -0.72
  70.0651 C4H8N+ 1 70.0651 -0.79
  86.0058 C3H4NS+ 1 86.0059 -1.12
  96.0444 C5H6NO+ 1 96.0444 -0.11
  114.0007 C4H4NOS+ 1 114.0008 -0.62
  116.0705 C5H10NO2+ 1 116.0706 -1.25
  122.0599 C7H8NO+ 1 122.06 -0.9
  128.0705 C6H10NO2+ 1 128.0706 -0.43
  134.0357 C8H6O2+ 2 134.0362 -3.66
  137.0052 C7H5OS+ 1 137.0056 -2.57
  139.0213 C7H7OS+ 1 139.0212 0.49
  139.0865 C7H11N2O+ 1 139.0866 -0.28
  142.0499 C6H8NO3+ 1 142.0499 0
  160.0426 C6H10NO2S+ 1 160.0427 -0.47
  165.0659 C8H9N2O2+ 1 165.0659 0.4
  167.0814 C8H11N2O2+ 1 167.0815 -0.86
  180.0476 C9H10NOS+ 1 180.0478 -0.9
  183.0762 C8H11N2O3+ 1 183.0764 -0.98
  185.0922 C8H13N2O3+ 1 185.0921 0.82
  190.0498 C10H8NO3+ 2 190.0499 -0.42
  193.0609 C9H9N2O3+ 1 193.0608 0.53
  206.0268 C10H8NO2S+ 1 206.027 -0.85
  208.0427 C10H10NO2S+ 1 208.0427 0.02
  211.0712 C9H11N2O4+ 1 211.0713 -0.63
  215.0484 C8H11N2O3S+ 3 215.0485 -0.6
  216.102 C13H14NO2+ 3 216.1019 0.3
  220.0966 C12H14NO3+ 2 220.0968 -1
  227.0486 C9H11N2O3S+ 2 227.0485 0.53
  228.0324 C9H10NO4S+ 2 228.0325 -0.64
  234.0218 C11H8NO3S+ 1 234.0219 -0.47
  252.032 C11H10NO4S+ 1 252.0325 -2.12
  255.0435 C10H11N2O4S+ 2 255.0434 0.26
  260.0738 C14H14NO2S+ 1 260.074 -0.87
  275.0849 C14H15N2O2S+ 1 275.0849 0.16
  277.1007 C14H17N2O2S+ 1 277.1005 0.59
  280.0643 C13H14NO4S+ 1 280.0638 1.66
  303.0802 C15H15N2O3S+ 1 303.0798 1.32
  303.0962 C15H15N2O5+ 1 303.0975 -4.48
  305.0953 C15H17N2O3S+ 1 305.0954 -0.56
  321.0903 C15H17N2O4S+ 1 321.0904 -0.29
  349.0852 C16H17N2O5S+ 1 349.0853 -0.23
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  70.0287 30036.9 2
  70.0651 303718.9 24
  86.0058 30096.3 2
  96.0444 32879.7 2
  114.0007 6148421.4 501
  116.0705 93438.6 7
  122.0599 32208.1 2
  128.0705 29433.5 2
  134.0357 13581.1 1
  137.0052 71418.8 5
  139.0213 61128.7 4
  139.0865 12842 1
  142.0499 103121.6 8
  160.0426 1268498.4 103
  165.0659 42681.1 3
  167.0814 82779.5 6
  180.0476 410369.9 33
  183.0762 56268.1 4
  185.0922 17505.1 1
  190.0498 340796 27
  193.0609 140116.2 11
  206.0268 43598.5 3
  208.0427 10444486.9 852
  211.0712 1289115.7 105
  215.0484 140811.4 11
  216.102 142150.9 11
  220.0966 15663.3 1
  227.0486 35302.8 2
  228.0324 43808.5 3
  234.0218 741049.4 60
  252.032 13270.3 1
  255.0435 291328.6 23
  260.0738 13162.6 1
  275.0849 37633.9 3
  277.1007 283241.6 23
  280.0643 15354.5 1
  303.0802 150100.6 12
  303.0962 16750.6 1
  305.0953 750339.5 61
  321.0903 802067.3 65
  331.0748 179060.5524 14
  349.0852 12238748.5 999
//