ACCESSION: MSBNK-Eawag-EQ366102
RECORD_TITLE: Ampicillin; LC-ESI-QFT; MS2; CE: 30; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag and Thomaidis N, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3661
CH$NAME: Ampicillin
CH$NAME: 2-amino-1-methyl-5-propylideneimidazol-4-one
CH$NAME: 6-[(2-azaniumyl-2-phenylacetyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C16H19N3O4S
CH$EXACT_MASS: 349.10963
CH$SMILES: CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)N)C(=O)O)C
CH$IUPAC: InChI=1S/C16H19N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23)
CH$LINK: CAS
69-53-4
CH$LINK: PUBCHEM
CID:2174
CH$LINK: INCHIKEY
AVKUERGKIZMTKX-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
2089
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$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 4.7 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 350.1165
MS$FOCUSED_ION: PRECURSOR_M/Z 350.1169
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$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$SPLASH: splash10-0a4i-0900000000-2aea45ff120e8224b01f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
70.0652 C4H8N+ 1 70.0651 0.35
71.0491 C4H7O+ 1 71.0491 -0.16
72.0808 C4H10N+ 1 72.0808 -0.08
74.0058 C2H4NS+ 1 74.0059 -1.03
79.0542 C6H7+ 1 79.0542 0.04
84.0808 C5H10N+ 1 84.0808 0.88
91.0543 C7H7+ 1 91.0542 0.37
96.0444 C5H6NO+ 1 96.0444 0.21
98.0601 C5H8NO+ 1 98.06 0.2
99.0441 C5H7O2+ 1 99.0441 0.85
106.0652 C7H8N+ 1 106.0651 0.51
110.0601 C6H8NO+ 1 110.06 1
114.0009 C4H4NOS+ 1 114.0008 0.69
114.0373 C5H8NS+ 1 114.0372 0.56
114.055 C5H8NO2+ 1 114.055 0.83
116.0707 C5H10NO2+ 1 116.0706 0.39
118.0652 C8H8N+ 1 118.0651 0.21
119.0492 C8H7O+ 1 119.0491 0.66
121.0107 C7H5S+ 1 121.0106 0.1
122.0602 C7H8NO+ 1 122.06 1.23
128.0529 C6H10NS+ 1 128.0528 0.65
128.0709 C6H10NO2+ 1 128.0706 2.07
130.0652 C9H8N+ 1 130.0651 0.65
131.0491 C9H7O+ 2 131.0491 -0.54
132.081 C9H10N+ 1 132.0808 1.32
137.071 C7H9N2O+ 1 137.0709 0.3
139.0865 C7H11N2O+ 1 139.0866 -0.5
141.0484 C6H9N2S+ 1 141.0481 2.44
142.0324 C6H8NOS+ 1 142.0321 2.31
142.05 C6H8NO3+ 1 142.0499 0.99
146.0601 C9H8NO+ 1 146.06 0.61
147.0263 C9H7S+ 1 147.0263 0.22
160.0428 C6H10NO2S+ 1 160.0427 0.71
162.0371 C9H8NS+ 1 162.0372 -0.35
164.0529 C9H10NS+ 1 164.0528 0.45
165.066 C8H9N2O2+ 1 165.0659 0.7
167.0813 C8H11N2O2+ 1 167.0815 -1.4
169.0434 C7H9N2OS+ 1 169.043 2.07
174.0551 C10H8NO2+ 2 174.055 0.89
178.032 C9H8NOS+ 1 178.0321 -0.51
183.0766 C8H11N2O3+ 1 183.0764 1.15
185.0712 C11H9N2O+ 2 185.0709 1.41
187.0536 C7H11N2O2S+ 2 187.0536 0.35
188.0614 C7H12N2O2S+ 2 188.0614 0.21
189.0692 C7H13N2O2S+ 2 189.0692 0.03
190.0323 C10H8NOS+ 1 190.0321 1.2
192.0479 C10H10NOS+ 1 192.0478 0.51
193.0609 C9H9N2O3+ 1 193.0608 0.63
197.0382 C8H9N2O2S+ 2 197.0379 1.4
200.1072 C13H14NO+ 3 200.107 0.9
205.043 C10H9N2OS+ 1 205.043 0.05
206.0512 C10H10N2OS+ 1 206.0508 1.77
211.0715 C9H11N2O4+ 1 211.0713 0.84
215.0487 C8H11N2O3S+ 3 215.0485 0.89
216.0841 C13H14NS+ 1 216.0841 -0.12
218.0272 C11H8NO2S+ 1 218.027 0.98
227.1183 C14H15N2O+ 1 227.1179 1.63
231.0765 C12H11N2O3+ 1 231.0764 0.27
231.0951 C13H15N2S+ 1 231.095 0.15
236.0376 C11H10NO3S+ 1 236.0376 0.08
244.0793 C14H14NOS+ 1 244.0791 0.77
259.0902 C14H15N2OS+ 1 259.09 0.77
261.1059 C14H17N2OS+ 1 261.1056 1.15
277.1006 C14H17N2O2S+ 1 277.1005 0.2
287.0853 C15H15N2O2S+ 1 287.0849 1.62
288.0687 C15H14NO3S+ 1 288.0689 -0.63
289.1008 C15H17N2O2S+ 1 289.1005 1.12
305.0956 C15H17N2O3S+ 1 305.0954 0.66
315.0797 C16H15N2O3S+ 1 315.0798 -0.38
333.0907 C16H17N2O4S+ 1 333.0904 0.92
350.1167 C16H20N3O4S+ 1 350.1169 -0.7
PK$NUM_PEAK: 71
PK$PEAK: m/z int. rel.int.
70.0652 3242713.5 66
71.0491 66053.4 1
72.0808 51919.9 1
74.0058 186692.7 3
79.0542 516014.8 10
84.0808 62983.6 1
91.0543 459514.9 9
96.0444 564962.5 11
98.0601 89763.6 1
99.0441 144656.1 2
106.0652 48592268 999
110.0601 76424.8 1
114.0009 4142488.2 85
114.0373 1127940.5 23
114.055 373744.8 7
116.0707 202636.2 4
118.0652 875150.7 17
119.0492 231424.4 4
121.0107 300990.5 6
122.0602 73033.8 1
128.0529 73629 1
128.0709 105846.8 2
130.0652 73231 1
131.0491 50528.9 1
132.081 186878.9 3
137.071 153416.9 3
139.0865 89335.4 1
141.0484 49381.3 1
142.0324 101254.4 2
142.05 145017.5 2
146.0601 886763.4 18
147.0263 277592.2 5
160.0428 11492879 236
162.0371 200064 4
164.0529 3780002.2 77
165.066 1257599.4 25
167.0813 89157.3 1
169.0434 50429.1 1
174.0551 11542256 237
178.032 88477.6 1
183.0766 143684.2 2
185.0712 58201.8 1
187.0536 433867 8
188.0614 264589.8 5
189.0692 72544.4 1
190.0323 273699.8 5
192.0479 14102564 289
193.0609 824789.7 16
197.0382 111150.7 2
200.1072 204992 4
205.043 77135.1 1
206.0512 150071.7 3
211.0715 1959352.2 40
215.0487 592972.9 12
216.0841 74887.9 1
218.0272 1244822.6 25
227.1183 54143.9 1
231.0765 58368.9 1
231.0951 53599.3 1
236.0376 168235.7 3
244.0793 65640.7 1
259.0902 848422.7 17
261.1059 161794.4 3
277.1006 71891 1
287.0853 290034 5
288.0687 52845.3 1
289.1008 277860.8 5
305.0956 749267.8 15
315.0797 65312.9 1
333.0907 401559.9 8
350.1167 142880.1 2
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