ACCESSION: MSBNK-Eawag-EQ308351
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 NEGATIVE
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 2.2 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$SPLASH: splash10-00di-0190000000-febb22de5b7f210e4a46
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  72.9991 C2H3NS- 1 72.9992 -0.39
  74.0068 C2H4NS- 1 74.007 -2.35
  83.025 C3H3N2O- 1 83.0251 -0.92
  86.0071 C3H4NS- 1 86.007 0.89
  89.0179 C2H5N2S- 1 89.0179 -0.14
  93.0346 C6H5O- 1 93.0346 -0.09
  99.9862 C3H2NOS- 1 99.9863 -0.68
  120.0455 C7H6NO- 1 120.0455 -0.14
  129.0129 C4H5N2OS- 1 129.0128 0.56
  132.0215 C8H4O2- 2 132.0217 -0.97
  133.0294 C8H5O2- 2 133.0295 -0.62
  137.0066 C7H5OS- 1 137.0067 -0.8
  146.0613 C9H8NO- 1 146.0611 0.77
  162.0558 C9H8NO2- 2 162.0561 -1.25
  163.0224 C9H7OS- 1 163.0223 0.62
  171.0598 C7H11N2OS- 1 171.0598 0.19
  172.0404 C10H6NO2- 3 172.0404 0.22
  189.067 C10H9N2O2- 2 189.067 0.42
  206.028 C10H8NO2S- 1 206.0281 -0.6
  223.0546 C10H11N2O2S- 1 223.0547 -0.28
  226.0655 C9H12N3O2S- 1 226.0656 -0.36
  254.0696 C14H10N2O3- 1 254.0697 -0.51
  269.0932 C15H13N2O3- 1 269.0932 0.16
  303.0809 C15H15N2O3S- 1 303.0809 0.14
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  72.9991 13411.5 2
  74.0068 11645.2 2
  83.025 17337.6 3
  86.0071 9011.5 1
  89.0179 16474.3 3
  93.0346 173481.1 35
  99.9862 27585.1 5
  120.0455 19299.1 3
  129.0129 966211.6 199
  132.0215 8957.7 1
  133.0294 39960.5 8
  137.0066 9647.6 1
  146.0613 20888.2 4
  162.0558 13440.4 2
  163.0224 20302.4 4
  171.0598 29679.4 6
  172.0404 35792.2 7
  189.067 96447.9 19
  206.028 1889273 389
  223.0546 4845572.4 999
  226.0655 42045.7 8
  254.0696 6212.2 1
  269.0932 8724.2 1
  303.0809 175332.3 36
  320.1074 287815.2915 59
//