ACCESSION: MSBNK-Eawag-EQ308356
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 NEGATIVE
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 2.2 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$SPLASH: splash10-00dl-9600000000-b831842a45369bb2b48c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.9804 C2HS- 1 56.9804 -1.13
  58.9961 C2H3S- 1 58.9961 -0.25
  59.9915 CH2NS- 1 59.9913 1.77
  60.9754 CHOS- 1 60.9754 1.16
  65.0397 C5H5- 1 65.0397 1.02
  67.0302 C3H3N2- 1 67.0302 0.57
  70.9836 C2HNS- 1 70.9835 0.86
  71.9913 C2H2NS- 1 71.9913 0.09
  72.9992 C2H3NS- 1 72.9992 0.02
  74.007 C2H4NS- 1 74.007 -0.05
  74.991 C2H3OS- 1 74.991 -0.12
  77.0397 C6H5- 1 77.0397 0.47
  82.0173 C3H2N2O- 1 82.0173 -0.02
  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 -0.16
  89.0179 C2H5N2S- 1 89.0179 -0.26
  93.0346 C6H5O- 1 93.0346 -0.09
  95.025 C4H3N2O- 1 95.0251 -0.49
  95.0502 C6H7O- 1 95.0502 0.02
  99.9863 C3H2NOS- 1 99.9863 0.12
  102.002 C3H4NOS- 1 102.0019 1.09
  105.0346 C7H5O- 1 105.0346 0.11
  108.0217 C6H4O2- 1 108.0217 0.48
  111.0021 C4H3N2S- 1 111.0022 -1.02
  111.9863 C4H2NOS- 1 111.9863 0.37
  117.0347 C8H5O- 1 117.0346 0.87
  118.03 C7H4NO- 1 118.0298 1.12
  119.0502 C8H7O- 1 119.0502 0.01
  120.0455 C7H6NO- 1 120.0455 0.27
  121.0295 C7H5O2- 1 121.0295 -0.02
  123.0452 C7H7O2- 1 123.0452 0.54
  123.9987 C6H4OS- 1 123.9988 -1
  125.0063 C6H5OS- 1 125.0067 -2.47
  129.0129 C4H5N2OS- 1 129.0128 0.49
  129.0346 C9H5O- 1 129.0346 0.17
  130.03 C8H4NO- 2 130.0298 1.33
  131.0377 C8H5NO- 2 131.0377 -0.02
  132.0217 C8H4O2- 2 132.0217 -0.06
  133.0295 C8H5O2- 2 133.0295 -0.17
  137.0067 C7H5OS- 1 137.0067 0.08
  144.0454 C9H6NO- 2 144.0455 -0.33
  145.0294 C9H5O2- 2 145.0295 -0.64
  146.0247 C8H4NO2- 2 146.0248 -0.63
  146.0612 C9H8NO- 2 146.0611 0.29
  147.0324 C8H5NO2- 2 147.0326 -1
  150.0145 C8H6OS- 1 150.0145 0.37
  151.0222 C8H7OS- 1 151.0223 -0.46
  162.0019 C8H4NOS- 1 162.0019 -0.05
  163.0225 C9H7OS- 1 163.0223 1.41
  172.0404 C10H6NO2- 3 172.0404 0.1
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
  56.9804 23101 23
  58.9961 18280.6 18
  59.9915 1509.7 1
  60.9754 5380.4 5
  65.0397 8065.6 8
  67.0302 5387.6 5
  70.9836 4971.3 5
  71.9913 191236.9 192
  72.9992 250318.4 252
  74.007 377099.6 379
  74.991 27444.6 27
  77.0397 16934.5 17
  82.0173 2163.2 2
  83.0251 287474.9 289
  83.9913 53973.9 54
  84.9991 1726.1 1
  86.007 39247.4 39
  89.0179 1453.6 1
  93.0346 991653.9 999
  95.025 20195 20
  95.0502 193098.1 194
  99.9863 68576.4 69
  102.002 15554.1 15
  105.0346 21606.1 21
  108.0217 2284.8 2
  111.0021 8484.7 8
  111.9863 13050.4 13
  117.0347 22474.6 22
  118.03 60106.4 60
  119.0502 113176.4 114
  120.0455 155595.5 156
  121.0295 8416 8
  123.0452 776519 782
  123.9987 3027.6 3
  125.0063 2366.6 2
  129.0129 40296.3 40
  129.0346 25010.2 25
  130.03 2792.3 2
  131.0377 7142.9 7
  132.0217 163084 164
  133.0295 108560.1 109
  137.0067 51015.5 51
  144.0454 69240.8 69
  145.0294 5307.6 5
  146.0247 6443.5 6
  146.0612 13992.7 14
  147.0324 1723.7 1
  150.0145 9628.3 9
  151.0222 22171.8 22
  162.0019 13257.1 13
  163.0225 3317.4 3
  172.0404 17162.9 17
//