ACCESSION: MSBNK-Eawag-EQ308354
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 NEGATIVE
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 2.2 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$SPLASH: splash10-007o-9800000000-cec182c5a522a2979385
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.9804 C2HS- 1 56.9804 -0.61
  58.9961 C2H3S- 1 58.9961 0.09
  60.9753 CHOS- 1 60.9754 -0.32
  65.0397 C5H5- 1 65.0397 0.25
  67.0302 C3H3N2- 1 67.0302 0.27
  71.9913 C2H2NS- 1 71.9913 -0.05
  72.9753 C2HOS- 1 72.9754 -0.54
  72.9992 C2H3NS- 1 72.9992 -0.12
  74.007 C2H4NS- 1 74.007 -0.32
  74.991 C2H3OS- 1 74.991 -0.39
  77.0396 C6H5- 1 77.0397 -0.96
  83.0251 C3H3N2O- 1 83.0251 0.04
  83.9913 C3H2NS- 1 83.9913 -0.16
  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 -0.83
  99.9863 C3H2NOS- 1 99.9863 0.02
  102.0019 C3H4NOS- 1 102.0019 0.31
  105.0346 C7H5O- 1 105.0346 0.11
  111.0023 C4H3N2S- 1 111.0022 0.52
  111.9863 C4H2NOS- 1 111.9863 0.28
  117.0346 C8H5O- 1 117.0346 0.01
  118.03 C7H4NO- 1 118.0298 1.04
  119.0503 C8H7O- 1 119.0502 0.1
  120.0455 C7H6NO- 1 120.0455 0.19
  121.0294 C7H5O2- 1 121.0295 -0.52
  123.0452 C7H7O2- 1 123.0452 0.46
  123.9987 C6H4OS- 1 123.9988 -0.84
  125.0067 C6H5OS- 1 125.0067 0.01
  129.0129 C4H5N2OS- 1 129.0128 0.41
  131.0377 C8H5NO- 2 131.0377 0.29
  132.0217 C8H4O2- 2 132.0217 -0.14
  133.0295 C8H5O2- 2 133.0295 -0.25
  134.0609 C8H8NO- 2 134.0611 -1.4
  137.0066 C7H5OS- 1 137.0067 -0.58
  144.0454 C9H6NO- 2 144.0455 -0.4
  145.0296 C9H5O2- 1 145.0295 0.88
  146.0249 C8H4NO2- 2 146.0248 0.74
  146.0611 C9H8NO- 2 146.0611 -0.12
  147.0324 C8H5NO2- 2 147.0326 -1.27
  148.0405 C8H6NO2- 2 148.0404 0.53
  150.0144 C8H6OS- 1 150.0145 -0.3
  150.056 C8H8NO2- 2 150.0561 -0.15
  151.0222 C8H7OS- 1 151.0223 -0.72
  160.0407 C9H6NO2- 2 160.0404 1.92
  162.0018 C8H4NOS- 1 162.0019 -0.92
  162.0562 C9H8NO2- 2 162.0561 0.79
  163.0223 C9H7OS- 1 163.0223 0.06
  172.0404 C10H6NO2- 3 172.0404 -0.01
  173.0479 C10H7NO2- 2 173.0482 -1.6
  178.0327 C9H8NOS- 1 178.0332 -2.91
  188.0176 C10H6NOS- 1 188.0176 0.43
  189.0668 C10H9N2O2- 2 189.067 -0.59
  206.0281 C10H8NO2S- 1 206.0281 -0.31
PK$NUM_PEAK: 56
PK$PEAK: m/z int. rel.int.
  56.9804 8917.1 5
  58.9961 7320.4 4
  60.9753 3445.8 2
  65.0397 2876.7 1
  67.0302 2205.9 1
  71.9913 69869.8 43
  72.9753 13924.3 8
  72.9992 203533.3 125
  74.007 368983.2 227
  74.991 24430.9 15
  77.0396 1680.7 1
  83.0251 449422.5 277
  83.9913 97968.1 60
  86.007 143807.9 88
  89.0178 7689.2 4
  93.0346 1620362 999
  95.0251 39752.8 24
  95.0502 27790 17
  99.9863 213832.3 131
  102.0019 47703.6 29
  105.0346 2965.9 1
  111.0023 23760.2 14
  111.9863 42087.9 25
  117.0346 11144.6 6
  118.03 32357.4 19
  119.0503 77216.9 47
  120.0455 170210.1 104
  121.0294 2288.9 1
  123.0452 489806 301
  123.9987 2668.3 1
  125.0067 11793.2 7
  129.0129 654660 403
  131.0377 5316.7 3
  132.0217 256635.7 158
  133.0295 643359.4 396
  134.0609 3186.5 1
  137.0066 70145.4 43
  144.0454 50242.5 30
  145.0296 10694.4 6
  146.0249 7851.1 4
  146.0611 89900.3 55
  147.0324 3244.7 2
  148.0405 8138.3 5
  150.0144 7130.4 4
  150.056 2075.2 1
  151.0222 65515.1 40
  160.0407 5312.7 3
  162.0018 27712.6 17
  162.0562 11614 7
  163.0223 57692.6 35
  172.0404 173308.8 106
  173.0479 7376.1 4
  178.0327 10232.6 6
  188.0176 20785.9 12
  189.0668 2954.9 1
  206.0281 66473.6 40
//