ACCESSION: MSBNK-Eawag-EQ366106
RECORD_TITLE: Ampicillin; LC-ESI-QFT; MS2; CE: 90; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$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 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$SPLASH: splash10-0a6u-9800000000-e305dcc71b9c21f317c8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 0.37
51.0229 C4H3+ 1 51.0229 -0.72
53.0386 C4H5+ 1 53.0386 1.01
54.0338 C3H4N+ 1 54.0338 -0.1
55.0543 C4H7+ 1 55.0542 0.97
56.0131 C2H2NO+ 1 56.0131 0.18
56.0495 C3H6N+ 1 56.0495 0.08
57.9871 C2H2S+ 1 57.9872 -0.56
58.995 C2H3S+ 1 58.995 0.89
59.9903 CH2NS+ 1 59.9902 0.89
62.0059 CH4NS+ 1 62.0059 0.38
63.0228 C5H3+ 1 63.0229 -2.48
65.0386 C5H5+ 1 65.0386 0.67
66.0464 C5H6+ 1 66.0464 0.28
67.0417 C4H5N+ 1 67.0417 0.29
67.0542 C5H7+ 1 67.0542 -0.25
68.0131 C3H2NO+ 1 68.0131 0.59
68.0495 C4H6N+ 1 68.0495 0.51
68.9793 C3HS+ 1 68.9793 -0.25
69.0448 C3H5N2+ 1 69.0447 0.8
70.0652 C4H8N+ 1 70.0651 0.49
71.0491 C4H7O+ 1 71.0491 -0.58
72.0807 C4H10N+ 1 72.0808 -0.77
72.9981 C2H3NS+ 1 72.9981 0.25
74.0059 C2H4NS+ 1 74.0059 0.32
75.023 C6H3+ 1 75.0229 0.71
75.0263 C3H7S+ 1 75.0263 0.16
77.0386 C6H5+ 1 77.0386 -0.09
79.0542 C6H7+ 1 79.0542 0.3
80.0494 C5H6N+ 1 80.0495 -0.32
81.0335 C5H5O+ 1 81.0335 0.23
81.0573 C5H7N+ 1 81.0573 0.24
82.0652 C5H8N+ 1 82.0651 0.3
84.0808 C5H10N+ 1 84.0808 0.88
85.0107 C4H5S+ 1 85.0106 0.26
85.0397 C3H5N2O+ 1 85.0396 0.24
86.0059 C3H4NS+ 1 86.0059 0.51
87.0264 C4H7S+ 1 87.0263 0.83
89.0386 C7H5+ 1 89.0386 0.6
90.0465 C7H6+ 1 90.0464 0.98
91.0543 C7H7+ 1 91.0542 0.92
93.0574 C6H7N+ 1 93.0573 0.85
93.0699 C7H9+ 1 93.0699 0.68
94.0652 C6H8N+ 1 94.0651 0.9
95.0492 C6H7O+ 1 95.0491 0.72
96.0079 C4H2NO2+ 1 96.008 -0.57
96.0444 C5H6NO+ 1 96.0444 0.31
97.0107 C5H5S+ 1 97.0106 0.23
98.0602 C5H8NO+ 1 98.06 2.04
99.0441 C5H7O2+ 1 99.0441 0.45
102.0465 C8H6+ 1 102.0464 0.57
103.0543 C8H7+ 1 103.0542 0.71
104.0494 C7H6N+ 1 104.0495 -0.63
104.0622 C8H8+ 1 104.0621 1.71
105.0336 C7H5O+ 1 105.0335 1.23
105.0448 C6H5N2+ 1 105.0447 0.91
106.0652 C7H8N+ 1 106.0651 0.8
107.0493 C7H7O+ 1 107.0491 1.3
109.0109 C6H5S+ 1 109.0106 1.95
109.0762 C6H9N2+ 1 109.076 1.24
110.06 C6H8NO+ 1 110.06 -0.55
113.0295 C5H7NS+ 1 113.0294 1.14
114.0009 C4H4NOS+ 1 114.0008 0.87
114.0373 C5H8NS+ 1 114.0372 0.99
115.0543 C9H7+ 1 115.0542 0.99
116.0496 C8H6N+ 1 116.0495 1.33
116.0623 C9H8+ 1 116.0621 1.97
117.0574 C8H7N+ 1 117.0573 0.59
118.0414 C8H6O+ 1 118.0413 0.37
118.0652 C8H8N+ 1 118.0651 0.63
119.0493 C8H7O+ 1 119.0491 1.59
119.0604 C7H7N2+ 1 119.0604 0.38
119.0731 C8H9N+ 1 119.073 1
120.0808 C8H10N+ 1 120.0808 -0.05
121.0108 C7H5S+ 1 121.0106 0.85
122.0183 C7H6S+ 1 122.0185 -1.09
122.0601 C7H8NO+ 1 122.06 0.82
123.0263 C7H7S+ 1 123.0263 -0.31
126.0372 C6H8NS+ 1 126.0372 0.11
128.0495 C9H6N+ 1 128.0495 0.11
129.0448 C8H5N2+ 2 129.0447 0.89
129.0574 C9H7N+ 2 129.0573 0.85
130.0652 C9H8N+ 1 130.0651 0.88
131.0494 C9H7O+ 1 131.0491 1.67
131.0731 C9H9N+ 1 131.073 1.29
134.0185 C8H6S+ 1 134.0185 -0.02
135.0263 C8H7S+ 1 135.0263 0.09
137.042 C8H9S+ 1 137.0419 0.75
137.0711 C7H9N2O+ 1 137.0709 0.95
141.0482 C6H9N2S+ 1 141.0481 0.95
142.0322 C6H8NOS+ 1 142.0321 0.69
142.0657 C10H8N+ 2 142.0651 3.97
145.0764 C9H9N2+ 2 145.076 2.38
146.0601 C9H8NO+ 1 146.06 0.61
147.0264 C9H7S+ 1 147.0263 0.76
157.0763 C10H9N2+ 2 157.076 1.5
158.0601 C10H8NO+ 3 158.06 0.38
159.068 C10H9NO+ 2 159.0679 1.04
160.0426 C6H10NO2S+ 1 160.0427 -0.72
162.0376 C9H8NS+ 1 162.0372 2.43
169.0761 C11H9N2+ 2 169.076 0.21
172.0215 C10H6NS+ 1 172.0215 -0.33
173.0296 C10H7NS+ 1 173.0294 1.55
174.0374 C10H8NS+ 1 174.0372 1.05
183.0918 C12H11N2+ 2 183.0917 0.57
PK$NUM_PEAK: 105
PK$PEAK: m/z int. rel.int.
50.0151 27629.8 1
51.0229 64376.6 4
53.0386 673414.1 48
54.0338 18494.6 1
55.0543 226234.9 16
56.0131 49385.3 3
56.0495 18590.5 1
57.9871 56365.4 4
58.995 1157681.2 83
59.9903 45128.7 3
62.0059 81932.5 5
63.0228 13964.4 1
65.0386 325652.2 23
66.0464 130992 9
67.0417 17279.2 1
67.0542 106709.7 7
68.0131 1271409.6 91
68.0495 577201.1 41
68.9793 66085.7 4
69.0448 182269.1 13
70.0652 2274085.2 163
71.0491 105235.9 7
72.0807 43366.2 3
72.9981 96573.1 6
74.0059 741391.4 53
75.023 14092.9 1
75.0263 80088.1 5
77.0386 321778.8 23
79.0542 13260388 951
80.0494 70601.3 5
81.0335 53929.5 3
81.0573 54421.7 3
82.0652 166035.1 11
84.0808 48438.4 3
85.0107 169166.9 12
85.0397 14933.4 1
86.0059 2968989.8 213
87.0264 2290677.5 164
89.0386 104480.8 7
90.0465 524246.2 37
91.0543 8125502.5 582
93.0574 15643.3 1
93.0699 19573.2 1
94.0652 348512.7 25
95.0492 672902.8 48
96.0079 21641.6 1
96.0444 232986.2 16
97.0107 45413.3 3
98.0602 62628.5 4
99.0441 69161.1 4
102.0465 18016 1
103.0543 1182866.2 84
104.0494 148418 10
104.0622 102069.4 7
105.0336 27118.4 1
105.0448 455527.5 32
106.0652 13924261 999
107.0493 25568.8 1
109.0109 89524.5 6
109.0762 157718.6 11
110.06 81096.4 5
113.0295 61893 4
114.0009 1740705.8 124
114.0373 3710678.5 266
115.0543 270334.9 19
116.0496 81208.5 5
116.0623 24789.9 1
117.0574 2222598 159
118.0414 438085 31
118.0652 3927846.2 281
119.0493 135144.3 9
119.0604 24585.5 1
119.0731 23583.1 1
120.0808 85792.9 6
121.0108 2506122.5 179
122.0183 45604.8 3
122.0601 74628.6 5
123.0263 131974.8 9
126.0372 24639.4 1
128.0495 438963.3 31
129.0448 59978.7 4
129.0574 40699.5 2
130.0652 810018.9 58
131.0494 87887.8 6
131.0731 82700.8 5
134.0185 25780.9 1
135.0263 340876 24
137.042 210982.1 15
137.0711 101129.8 7
141.0482 24086.1 1
142.0322 56619.9 4
142.0657 16684 1
145.0764 27234.8 1
146.0601 650134.5 46
147.0264 553725.1 39
157.0763 48834.9 3
158.0601 15219.8 1
159.068 50372.8 3
160.0426 68220.8 4
162.0376 107671.2 7
169.0761 49036.7 3
172.0215 17391.4 1
173.0296 227197.5 16
174.0374 98666.5 7
183.0918 20262 1
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