ACCESSION: MSBNK-Eawag-EQ308305
RECORD_TITLE: Amoxicillin; LC-ESI-QFT; MS2; CE: 75; 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 75 (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$SPLASH: splash10-03e9-2900000000-5516c0723837b4149a68
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.9872 C2H2S+ 1 57.9872 0.99
58.995 C2H3S+ 1 58.995 0.38
65.0386 C5H5+ 1 65.0386 0.36
67.0542 C5H7+ 1 67.0542 0.35
68.0131 C3H2NO+ 1 68.0131 -0.15
68.0494 C4H6N+ 1 68.0495 -0.38
69.0448 C3H5N2+ 1 69.0447 0.66
70.0287 C3H4NO+ 1 70.0287 -0.86
70.0651 C4H8N+ 1 70.0651 -0.37
71.0492 C4H7O+ 1 71.0491 0.26
74.0059 C2H4NS+ 1 74.0059 0.05
77.0386 C6H5+ 1 77.0386 0.56
78.0464 C6H6+ 1 78.0464 0.24
79.0542 C6H7+ 1 79.0542 0.04
81.0336 C5H5O+ 1 81.0335 1.34
81.0574 C5H7N+ 1 81.0573 1.47
82.0651 C5H8N+ 1 82.0651 0.17
84.0808 C5H10N+ 1 84.0808 0.76
85.0397 C3H5N2O+ 1 85.0396 0.48
86.0059 C3H4NS+ 1 86.0059 -0.08
86.9899 C3H3OS+ 1 86.9899 0.09
87.0263 C4H7S+ 1 87.0263 -0.55
89.0386 C7H5+ 1 89.0386 -0.3
91.0542 C7H7+ 1 91.0542 -0.18
92.0495 C6H6N+ 1 92.0495 0.05
94.0651 C6H8N+ 1 94.0651 -0.49
95.0491 C6H7O+ 1 95.0491 -0.33
96.0444 C5H6NO+ 1 96.0444 -0.21
97.0396 C4H5N2O+ 1 97.0396 -0.82
98.06 C5H8NO+ 1 98.06 -0.72
98.1292 C2H16N3O+ 1 98.1288 4.29
99.0441 C5H7O2+ 1 99.0441 0.55
102.0006 C3H4NOS+ 1 102.0008 -1.87
103.0543 C8H7+ 1 103.0542 0.61
105.0336 C7H5O+ 1 105.0335 0.75
105.0446 C6H5N2+ 1 105.0447 -0.9
106.0413 C7H6O+ 1 106.0413 -0.34
106.0651 C7H8N+ 1 106.0651 -0.05
107.0491 C7H7O+ 1 107.0491 -0.2
109.0106 C6H5S+ 1 109.0106 -0.16
109.0761 C6H9N2+ 1 109.076 0.42
110.0598 C6H8NO+ 1 110.06 -2.09
111.0916 C6H11N2+ 1 111.0917 -0.76
112.0755 C6H10NO+ 1 112.0757 -2.06
113.0345 C4H5N2O2+ 1 113.0346 -0.3
114.0008 C4H4NOS+ 1 114.0008 -0.27
114.0371 C5H8NS+ 1 114.0372 -0.94
116.0494 C8H6N+ 1 116.0495 -0.57
117.0572 C8H7N+ 2 117.0573 -0.69
118.065 C8H8N+ 2 118.0651 -1.15
119.0491 C8H7O+ 1 119.0491 -0.18
120.0444 C7H6NO+ 1 120.0444 -0.17
120.0569 C8H8O+ 1 120.057 -0.22
121.0647 C8H9O+ 2 121.0648 -0.51
122.06 C7H8NO+ 1 122.06 -0.58
123.0263 C7H7S+ 1 123.0263 -0.22
123.0439 C7H7O2+ 1 123.0441 -1.51
126.0372 C6H8NS+ 1 126.0372 0.34
128.0529 C6H10NS+ 1 128.0528 0.1
128.0707 C6H10NO2+ 1 128.0706 0.82
129.9958 C4H4NO2S+ 1 129.9957 0.26
131.0492 C9H7O+ 1 131.0491 0.37
132.0444 C8H6NO+ 1 132.0444 0.3
132.057 C9H8O+ 1 132.057 0.18
133.0284 C8H5O2+ 2 133.0284 0.03
133.0522 C8H7NO+ 1 133.0522 0.26
134.0364 C8H6O2+ 1 134.0362 1.49
134.06 C8H8NO+ 2 134.06 -0.23
135.0262 C8H7S+ 1 135.0263 -0.95
135.0442 C8H7O2+ 1 135.0441 1.22
135.0682 C8H9NO+ 1 135.0679 2.33
137.0055 C7H5OS+ 1 137.0056 -0.16
137.0709 C7H9N2O+ 1 137.0709 -0.21
138.0132 C7H6OS+ 1 138.0134 -1.65
139.0211 C7H7OS+ 1 139.0212 -1.02
139.0865 C7H11N2O+ 1 139.0866 -0.36
141.0483 C6H9N2S+ 1 141.0481 1.66
142.0324 C6H8NOS+ 1 142.0321 1.96
144.0446 C9H6NO+ 2 144.0444 1.32
144.0557 C8H6N3+ 2 144.0556 0.67
145.052 C9H7NO+ 2 145.0522 -1.62
145.065 C10H9O+ 1 145.0648 1.09
146.0601 C9H8NO+ 1 146.06 0.61
147.026 C9H7S+ 1 147.0263 -1.68
147.0679 C9H9NO+ 2 147.0679 0.44
148.0764 C9H10NO+ 1 148.0757 4.66
150.0128 C8H6OS+ 1 150.0134 -3.78
151.0212 C8H7OS+ 1 151.0212 0.12
153.0369 C8H9OS+ 1 153.0369 0.25
160.0426 C6H10NO2S+ 1 160.0427 -0.22
161.0711 C9H9N2O+ 2 161.0709 0.87
162.0549 C9H8NO2+ 2 162.055 -0.4
163.0211 C9H7OS+ 1 163.0212 -0.5
165.0656 C8H9N2O2+ 1 165.0659 -1.3
166.0317 C8H8NOS+ 1 166.0321 -2.66
173.0294 C10H7NS+ 1 173.0294 0.4
173.0712 C10H9N2O+ 2 173.0709 1.74
174.0551 C10H8NO2+ 3 174.055 0.95
174.0915 C11H12NO+ 2 174.0913 0.92
175.0626 C10H9NO2+ 3 175.0628 -0.86
178.0321 C9H8NOS+ 1 178.0321 -0.23
180.0478 C9H10NOS+ 1 180.0478 0.33
185.0713 C11H9N2O+ 2 185.0709 1.79
188.0169 C10H6NOS+ 1 188.0165 2.33
189.0245 C10H7NOS+ 1 189.0243 0.97
190.0322 C10H8NOS+ 1 190.0321 0.62
201.0418 C11H7NO3+ 2 201.042 -1.42
206.027 C10H8NO2S+ 1 206.027 0.07
PK$NUM_PEAK: 108
PK$PEAK: m/z int. rel.int.
57.9872 15132.9 1
58.995 393670.4 51
65.0386 37624.2 4
67.0542 35114.1 4
68.0131 416180.3 54
68.0494 211028.2 27
69.0448 48765.3 6
70.0287 94577.5 12
70.0651 1064596 139
71.0492 66686.4 8
74.0059 64711.1 8
77.0386 12439.2 1
78.0464 16697.6 2
79.0542 245009.8 32
81.0336 15948.9 2
81.0574 11615.8 1
82.0651 129043 16
84.0808 40322 5
85.0397 15173.2 1
86.0059 3134567.1 411
86.9899 16464.5 2
87.0263 315873.8 41
89.0386 55061.6 7
91.0542 159502.3 20
92.0495 33537.7 4
94.0651 243390.2 31
95.0491 208774.6 27
96.0444 303472.8 39
97.0396 31901 4
98.06 34470.2 4
98.1292 17424.1 2
99.0441 41893 5
102.0006 10598.7 1
103.0543 9009.5 1
105.0336 54235.7 7
105.0446 12622.6 1
106.0413 75306.1 9
106.0651 967321.8 127
107.0491 1696104.3 222
109.0106 39275.6 5
109.0761 116865.6 15
110.0598 90674.9 11
111.0916 11894 1
112.0755 12232.7 1
113.0345 14152.8 1
114.0008 7601667.4 999
114.0371 1480756.6 194
116.0494 95747.4 12
117.0572 113549.4 14
118.065 8828.8 1
119.0491 266174.3 34
120.0444 52732.6 6
120.0569 81977.1 10
121.0647 45258 5
122.06 407174.2 53
123.0263 9972.1 1
123.0439 14620.6 1
126.0372 35582.4 4
128.0529 8477.2 1
128.0707 35266.7 4
129.9958 90710.1 11
131.0492 51492.5 6
132.0444 33420 4
132.057 35214.3 4
133.0284 100913 13
133.0522 290358.3 38
134.0364 291888 38
134.06 4661634.2 612
135.0262 35061.2 4
135.0442 43393.5 5
135.0682 8667.9 1
137.0055 1159186.3 152
137.0709 399581 52
138.0132 13476.3 1
139.0211 155699.2 20
139.0865 17962.9 2
141.0483 13036.3 1
142.0324 55502.3 7
144.0446 10031.4 1
144.0557 195318.7 25
145.052 11061.1 1
145.065 10513 1
146.0601 164589.8 21
147.026 7793.9 1
147.0679 42277.5 5
148.0764 9032 1
150.0128 7725.7 1
151.0212 142014.4 18
153.0369 77463.7 10
160.0426 187028 24
161.0711 32556.1 4
162.0549 415905.9 54
163.0211 304872.2 40
165.0656 131485.2 17
166.0317 9553.9 1
173.0294 12156.1 1
173.0712 16379 2
174.0551 47731.2 6
174.0915 17346.4 2
175.0626 11309.7 1
178.0321 315318.5 41
180.0478 57633.9 7
185.0713 13057.5 1
188.0169 33004.4 4
189.0245 11809.3 1
190.0322 35097.1 4
201.0418 16020.8 2
206.027 34243 4
//
