ACCESSION: MSBNK-Eawag-EQ366104
RECORD_TITLE: Ampicillin; LC-ESI-QFT; MS2; CE: 60; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal)
AC$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 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$SPLASH: splash10-0a4i-2900000000-276421bd572333d78790
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0386 C4H5+ 1 53.0386 0.44
55.0543 C4H7+ 1 55.0542 0.79
58.995 C2H3S+ 1 58.995 0.21
65.0386 C5H5+ 1 65.0386 0.82
67.0542 C5H7+ 1 67.0542 0.35
68.0131 C3H2NO+ 1 68.0131 0.29
68.0495 C4H6N+ 1 68.0495 0.06
69.0447 C3H5N2+ 1 69.0447 0.08
70.0652 C4H8N+ 1 70.0651 0.35
71.0491 C4H7O+ 1 71.0491 -0.02
72.0808 C4H10N+ 1 72.0808 0.2
72.9982 C2H3NS+ 1 72.9981 1.35
74.0059 C2H4NS+ 1 74.0059 0.32
75.0263 C3H7S+ 1 75.0263 -0.1
77.0385 C6H5+ 1 77.0386 -1.51
79.0542 C6H7+ 1 79.0542 0.3
81.0336 C5H5O+ 1 81.0335 1.22
82.0651 C5H8N+ 1 82.0651 -0.07
84.0808 C5H10N+ 1 84.0808 0.29
86.0059 C3H4NS+ 1 86.0059 0.27
87.0264 C4H7S+ 1 87.0263 0.72
90.0464 C7H6+ 1 90.0464 -0.02
91.0543 C7H7+ 1 91.0542 0.81
94.0652 C6H8N+ 1 94.0651 0.9
95.0493 C6H7O+ 1 95.0491 1.14
96.0081 C4H2NO2+ 1 96.008 0.68
96.0444 C5H6NO+ 1 96.0444 0.31
98.0602 C5H8NO+ 1 98.06 1.63
99.0441 C5H7O2+ 1 99.0441 0.85
103.0543 C8H7+ 1 103.0542 0.91
105.0449 C6H5N2+ 1 105.0447 1.77
105.0699 C8H9+ 1 105.0699 0.51
106.0652 C7H8N+ 1 106.0651 0.51
109.0761 C6H9N2+ 1 109.076 0.69
110.0601 C6H8NO+ 1 110.06 0.72
113.0346 C4H5N2O2+ 1 113.0346 0.59
114.0009 C4H4NOS+ 1 114.0008 0.87
114.0373 C5H8NS+ 1 114.0372 0.82
115.0542 C9H7+ 1 115.0542 -0.23
117.0574 C8H7N+ 1 117.0573 0.85
118.0414 C8H6O+ 1 118.0413 0.54
118.0652 C8H8N+ 1 118.0651 0.38
119.0492 C8H7O+ 1 119.0491 0.83
120.0807 C8H10N+ 1 120.0808 -0.21
121.0107 C7H5S+ 1 121.0106 0.68
122.0601 C7H8NO+ 1 122.06 0.57
123.0263 C7H7S+ 1 123.0263 0.26
126.0372 C6H8NS+ 1 126.0372 0.34
128.049 C9H6N+ 2 128.0495 -3.48
128.0708 C6H10NO2+ 1 128.0706 1.21
130.0653 C9H8N+ 1 130.0651 1.03
131.0492 C9H7O+ 1 131.0491 0.37
131.0732 C9H9N+ 1 131.073 1.67
132.081 C9H10N+ 1 132.0808 1.7
135.0264 C8H7S+ 1 135.0263 0.61
137.0421 C8H9S+ 1 137.0419 0.89
137.0711 C7H9N2O+ 1 137.0709 0.88
139.0866 C7H11N2O+ 1 139.0866 -0.07
141.0483 C6H9N2S+ 1 141.0481 1.16
142.0323 C6H8NOS+ 1 142.0321 1.33
143.0638 C6H11N2S+ 1 143.0637 0.38
145.0762 C9H9N2+ 2 145.076 0.93
146.0601 C9H8NO+ 1 146.06 0.68
147.0264 C9H7S+ 1 147.0263 0.63
150.0374 C8H8NS+ 1 150.0372 1.36
156.0446 C10H6NO+ 2 156.0444 1.47
157.0761 C10H9N2+ 2 157.076 0.29
158.0602 C10H8NO+ 2 158.06 1.26
158.0966 C11H12N+ 2 158.0964 0.85
159.0682 C10H9NO+ 2 159.0679 1.85
160.0428 C6H10NO2S+ 1 160.0427 0.71
162.0373 C9H8NS+ 1 162.0372 0.58
164.0529 C9H10NS+ 1 164.0528 0.57
165.066 C8H9N2O2+ 1 165.0659 1.01
169.0432 C7H9N2OS+ 1 169.043 0.89
173.0297 C10H7NS+ 1 173.0294 1.9
173.0711 C10H9N2O+ 2 173.0709 0.81
174.0375 C10H8NS+ 1 174.0372 1.69
174.0551 C10H8NO2+ 2 174.055 0.89
175.0213 C10H7OS+ 1 175.0212 0.67
185.0709 C11H9N2O+ 2 185.0709 0
187.0537 C7H11N2O2S+ 2 187.0536 0.83
188.0615 C7H12N2O2S+ 2 188.0614 0.64
190.0322 C10H8NOS+ 1 190.0321 0.36
192.0477 C10H10NOS+ 1 192.0478 -0.42
193.0611 C9H9N2O3+ 1 193.0608 1.66
214.0686 C13H12NS+ 1 214.0685 0.72
218.0273 C11H8NO2S+ 1 218.027 1.35
PK$NUM_PEAK: 88
PK$PEAK: m/z int. rel.int.
53.0386 123284.8 3
55.0543 114105.2 2
58.995 242961.7 6
65.0386 50720.9 1
67.0542 45428.6 1
68.0131 544475.2 14
68.0495 354158.1 9
69.0447 72765.9 1
70.0652 3599743 93
71.0491 193552.5 5
72.0808 50887.1 1
72.9982 83312.6 2
74.0059 1489136.6 38
75.0263 77491.1 2
77.0385 117835.5 3
79.0542 6667341 172
81.0336 62294.4 1
82.0651 184052.7 4
84.0808 117548.2 3
86.0059 1554835.4 40
87.0264 923976.2 23
90.0464 55249.8 1
91.0543 3313284 85
94.0652 509059.4 13
95.0493 56492.8 1
96.0081 119096.5 3
96.0444 810140.6 20
98.0602 135460.4 3
99.0441 150983.7 3
103.0543 333472.3 8
105.0449 52471.5 1
105.0699 56158.2 1
106.0652 38572596 999
109.0761 230327 5
110.0601 77691 2
113.0346 68963.3 1
114.0009 6716500.5 173
114.0373 8187527 212
115.0542 181471.5 4
117.0574 659461.4 17
118.0414 471364.8 12
118.0652 8071509 209
119.0492 653237.3 16
120.0807 115018.4 2
121.0107 1987391.4 51
122.0601 574504.5 14
123.0263 237651.8 6
126.0372 103802 2
128.049 130771.8 3
128.0708 61655 1
130.0653 849742.2 22
131.0492 74205.5 1
131.0732 192985.5 4
132.081 185923.2 4
135.0264 397173.4 10
137.0421 828380.8 21
137.0711 1288424.8 33
139.0866 45620.1 1
141.0483 250236.6 6
142.0323 339288.2 8
143.0638 74397 1
145.0762 80241.5 2
146.0601 2182132.8 56
147.0264 1374181.2 35
150.0374 111418.5 2
156.0446 47436 1
157.0761 108860 2
158.0602 135992.2 3
158.0966 52527.6 1
159.0682 137508.3 3
160.0428 2233803.2 57
162.0373 676907.5 17
164.0529 1362220 35
165.066 649475.9 16
169.0432 77935.5 2
173.0297 52500.5 1
173.0711 46107.7 1
174.0375 284315 7
174.0551 820540.9 21
175.0213 63952.7 1
185.0709 74874.8 1
187.0537 64276.6 1
188.0615 75543.3 1
190.0322 206626.2 5
192.0477 195382.7 5
193.0611 49776.4 1
214.0686 60162.7 1
218.0273 91386.8 2
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