ACCESSION: MSBNK-Eawag-EQ308302
RECORD_TITLE: Amoxicillin; LC-ESI-QFT; MS2; CE: 30; 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 30 (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$SPLASH: splash10-03di-0910000000-e26fa392674b2a230233
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
58.9949 C2H3S+ 1 58.995 -1.65
68.0129 C3H2NO+ 1 68.0131 -2.5
70.0288 C3H4NO+ 1 70.0287 0.28
70.0651 C4H8N+ 1 70.0651 -0.51
71.0491 C4H7O+ 1 71.0491 -0.3
72.0807 C4H10N+ 1 72.0808 -0.36
86.0059 C3H4NS+ 1 86.0059 -0.19
94.0651 C6H8N+ 1 94.0651 -0.27
96.0443 C5H6NO+ 1 96.0444 -0.73
98.06 C5H8NO+ 1 98.06 -0.51
99.044 C5H7O2+ 1 99.0441 -0.87
107.049 C7H7O+ 1 107.0491 -1.32
110.06 C6H8NO+ 1 110.06 -0.82
113.0345 C4H5N2O2+ 1 113.0346 -0.39
114.0008 C4H4NOS+ 1 114.0008 -0.19
116.0705 C5H10NO2+ 1 116.0706 -0.47
122.06 C7H8NO+ 1 122.06 -0.74
126.0371 C6H8NS+ 1 126.0372 -0.85
128.0528 C6H10NS+ 1 128.0528 -0.37
128.0704 C6H10NO2+ 1 128.0706 -1.76
133.0284 C8H5O2+ 2 133.0284 -0.04
134.06 C8H8NO+ 2 134.06 -0.38
137.0055 C7H5OS+ 1 137.0056 -0.31
137.071 C7H9N2O+ 1 137.0709 0.37
139.0213 C7H7OS+ 1 139.0212 0.63
139.0867 C7H11N2O+ 1 139.0866 0.87
142.0499 C6H8NO3+ 1 142.0499 0.43
146.06 C9H8NO+ 2 146.06 0.07
148.0757 C9H10NO+ 2 148.0757 0.4
153.037 C8H9OS+ 1 153.0369 1.03
160.0427 C6H10NO2S+ 1 160.0427 -0.16
162.0549 C9H8NO2+ 2 162.055 -0.4
163.0214 C9H7OS+ 1 163.0212 0.84
165.0368 C9H9OS+ 1 165.0369 -0.32
165.0658 C8H9N2O2+ 1 165.0659 -0.08
166.0325 C8H8NOS+ 1 166.0321 2.28
167.0814 C8H11N2O2+ 1 167.0815 -0.44
174.055 C10H8NO2+ 3 174.055 0.32
178.0321 C9H8NOS+ 1 178.0321 -0.12
180.0477 C9H10NOS+ 1 180.0478 -0.45
183.0764 C8H11N2O3+ 1 183.0764 -0.21
185.0922 C8H13N2O3+ 1 185.0921 0.87
190.0499 C10H8NO3+ 2 190.0499 -0.05
191.0159 C10H7O2S+ 1 191.0161 -1.24
193.0607 C9H9N2O3+ 1 193.0608 -0.3
194.027 C9H8NO2S+ 1 194.027 -0.19
206.0272 C10H8NO2S+ 1 206.027 0.7
208.0427 C10H10NO2S+ 1 208.0427 0.12
209.0378 C9H9N2O2S+ 1 209.0379 -0.69
211.054 C9H11N2O2S+ 1 211.0536 1.92
211.0713 C9H11N2O4+ 1 211.0713 -0.35
215.0486 C8H11N2O3S+ 3 215.0485 0.33
216.102 C13H14NO2+ 3 216.1019 0.49
220.0972 C12H14NO3+ 2 220.0968 1.86
222.046 C10H10N2O2S+ 1 222.0457 0.99
227.0488 C9H11N2O3S+ 2 227.0485 1.23
234.0219 C11H8NO3S+ 1 234.0219 -0.05
252.0325 C11H10NO4S+ 1 252.0325 -0.22
255.0435 C10H11N2O4S+ 2 255.0434 0.41
260.074 C14H14NO2S+ 1 260.074 0.25
275.0848 C14H15N2O2S+ 1 275.0849 -0.2
277.1003 C14H17N2O2S+ 1 277.1005 -0.63
293.0958 C14H17N2O3S+ 1 293.0954 1.3
303.0803 C15H15N2O3S+ 1 303.0798 1.68
303.0972 C15H15N2O5+ 1 303.0975 -1.21
305.0954 C15H17N2O3S+ 1 305.0954 -0.1
321.0903 C15H17N2O4S+ 1 321.0904 -0.14
349.0851 C16H17N2O5S+ 1 349.0853 -0.54
PK$NUM_PEAK: 68
PK$PEAK: m/z int. rel.int.
58.9949 15519.2 1
68.0129 15531 1
70.0288 87593.6 5
70.0651 1349090.3 87
71.0491 41945.1 2
72.0807 35393.5 2
86.0059 136439 8
94.0651 15607.5 1
96.0443 236821.2 15
98.06 20102.4 1
99.044 71291 4
107.049 61168.2 3
110.06 37915.8 2
113.0345 18278.4 1
114.0008 15341036.2 999
116.0705 115530.9 7
122.06 156690.3 10
126.0371 38521.1 2
128.0528 33646.2 2
128.0704 67736.5 4
133.0284 47985.9 3
134.06 1861344.3 121
137.0055 453843.3 29
137.071 120260.8 7
139.0213 106502.9 6
139.0867 63589.8 4
142.0499 110587.4 7
146.06 17902.2 1
148.0757 53182.3 3
153.037 36361 2
160.0427 1827838.2 119
162.0549 336654.9 21
163.0214 87902.6 5
165.0368 38542.8 2
165.0658 755709.5 49
166.0325 17202.6 1
167.0814 97992.2 6
174.055 69742.5 4
178.0321 224044.2 14
180.0477 1142663 74
183.0764 103959.8 6
185.0922 94053.7 6
190.0499 1147307.7 74
191.0159 85032.6 5
193.0607 610629.6 39
194.027 53180.1 3
206.0272 226408.1 14
208.0427 1422916 92
209.0378 66521.1 4
211.054 92853.9 6
211.0713 1294820.8 84
215.0486 152525 9
216.102 158152.1 10
220.0972 32281.9 2
222.046 87979.2 5
227.0488 97754.1 6
234.0219 879579.3 57
252.0325 84703.2 5
255.0435 122973.5 8
260.074 15885.8 1
275.0848 351597.1 22
277.1003 150083.2 9
293.0958 15624.6 1
303.0803 190292.5 12
303.0972 18008.8 1
305.0954 198824.2 12
321.0903 477325.4 31
349.0851 192810.1 12
//
