ACCESSION: MSBNK-Eawag-EQ366107
RECORD_TITLE: Ampicillin; LC-ESI-QFT; MS2; CE: 120; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 (nominal)
AC$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$SPLASH: splash10-054o-9300000000-bb0432dce82ef5e00119
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 0.57
51.023 C4H3+ 1 51.0229 0.85
53.0023 C3HO+ 1 53.0022 1.68
53.0386 C4H5+ 1 53.0386 1.38
53.9975 C2NO+ 1 53.9974 0.37
54.0338 C3H4N+ 1 54.0338 0.08
55.0179 C3H3O+ 1 55.0178 1.43
55.0543 C4H7+ 1 55.0542 1.15
56.0131 C2H2NO+ 1 56.0131 0.53
56.0495 C3H6N+ 1 56.0495 0.79
57.9872 C2H2S+ 1 57.9872 0.65
58.9951 C2H3S+ 1 58.995 1.06
59.9665 COS+ 1 59.9664 0.55
59.9903 CH2NS+ 1 59.9902 0.89
62.0059 CH4NS+ 1 62.0059 0.7
62.0151 C5H2+ 1 62.0151 0.78
63.023 C5H3+ 1 63.0229 0.85
64.0308 C5H4+ 1 64.0308 0.91
65.0386 C5H5+ 1 65.0386 0.98
66.0464 C5H6+ 1 66.0464 0.58
67.0417 C4H5N+ 1 67.0417 1.48
67.0543 C5H7+ 1 67.0542 0.65
68.0131 C3H2NO+ 1 68.0131 0.88
68.0495 C4H6N+ 1 68.0495 0.95
68.9794 C3HS+ 1 68.9793 0.47
69.0448 C3H5N2+ 1 69.0447 1.24
70.0652 C4H8N+ 1 70.0651 0.63
70.995 C3H3S+ 1 70.995 -0.25
71.0491 C4H7O+ 1 71.0491 -0.16
72.9981 C2H3NS+ 1 72.9981 0.66
74.0059 C2H4NS+ 1 74.0059 0.18
75.023 C6H3+ 1 75.0229 0.45
75.0263 C3H7S+ 1 75.0263 -0.37
77.0386 C6H5+ 1 77.0386 0.17
78.0465 C6H6+ 1 78.0464 1.39
79.0543 C6H7+ 1 79.0542 0.55
80.0495 C5H6N+ 1 80.0495 0.68
81.0336 C5H5O+ 1 81.0335 1.71
81.0447 C4H5N2+ 1 81.0447 -0.18
81.0572 C5H7N+ 1 81.0573 -1.12
82.0652 C5H8N+ 1 82.0651 0.54
85.0106 C4H5S+ 1 85.0106 0.03
85.0399 C3H5N2O+ 1 85.0396 2.71
86.006 C3H4NS+ 1 86.0059 0.74
87.0264 C4H7S+ 1 87.0263 1.06
89.0386 C7H5+ 1 89.0386 0.6
90.0465 C7H6+ 1 90.0464 1.31
91.0543 C7H7+ 1 91.0542 1.14
92.0496 C6H6N+ 1 92.0495 0.92
93.0699 C7H9+ 1 93.0699 0.04
94.0415 C6H6O+ 1 94.0413 1.85
94.0652 C6H8N+ 1 94.0651 0.58
95.0492 C6H7O+ 1 95.0491 0.93
96.0445 C5H6NO+ 1 96.0444 0.93
97.0108 C5H5S+ 1 97.0106 1.06
98.0599 C5H8NO+ 1 98.06 -1.43
101.0389 C8H5+ 1 101.0386 2.81
102.0465 C8H6+ 1 102.0464 1.36
103.0543 C8H7+ 1 103.0542 0.91
104.0495 C7H6N+ 1 104.0495 0.43
104.0621 C8H8+ 1 104.0621 0.66
105.0449 C6H5N2+ 1 105.0447 1.29
106.0652 C7H8N+ 1 106.0651 0.98
109.0108 C6H5S+ 1 109.0106 1.4
109.0761 C6H9N2+ 1 109.076 0.87
110.0602 C6H8NO+ 1 110.06 1.27
112.0217 C5H6NS+ 1 112.0215 1.73
113.0294 C5H7NS+ 1 113.0294 -0.01
114.0008 C4H4NOS+ 1 114.0008 0.34
114.0373 C5H8NS+ 1 114.0372 1.08
115.0543 C9H7+ 1 115.0542 0.81
116.0496 C8H6N+ 1 116.0495 0.81
116.0622 C9H8+ 1 116.0621 1.62
117.0574 C8H7N+ 1 117.0573 0.85
118.0413 C8H6O+ 1 118.0413 -0.05
118.0652 C8H8N+ 1 118.0651 0.8
119.0493 C8H7O+ 1 119.0491 1.08
119.0732 C8H9N+ 1 119.073 1.76
120.0811 C8H10N+ 1 120.0808 2.45
121.0108 C7H5S+ 1 121.0106 1.01
122.0187 C7H6S+ 1 122.0185 1.7
122.0605 C7H8NO+ 1 122.06 3.93
123.0263 C7H7S+ 1 123.0263 0.18
126.0372 C6H8NS+ 1 126.0372 -0.21
128.0496 C9H6N+ 2 128.0495 0.82
128.0623 C10H8+ 1 128.0621 2.17
129.0448 C8H5N2+ 2 129.0447 0.82
129.0575 C9H7N+ 2 129.0573 1.7
130.0653 C9H8N+ 1 130.0651 1.49
131.049 C9H7O+ 2 131.0491 -1
134.0185 C8H6S+ 1 134.0185 0.43
135.0264 C8H7S+ 1 135.0263 0.39
137.042 C8H9S+ 1 137.0419 0.31
140.0496 C10H6N+ 2 140.0495 0.67
143.0729 C10H9N+ 2 143.073 -0.63
145.0763 C9H9N2+ 2 145.076 2.1
146.0601 C9H8NO+ 2 146.06 0.41
147.0264 C9H7S+ 1 147.0263 0.83
156.0684 C10H8N2+ 2 156.0682 1.16
169.0764 C11H9N2+ 2 169.076 2.16
172.0212 C10H6NS+ 1 172.0215 -2.01
173.0294 C10H7NS+ 1 173.0294 0.22
PK$NUM_PEAK: 102
PK$PEAK: m/z int. rel.int.
50.0151 134948.4 15
51.023 240247.1 27
53.0023 104611 11
53.0386 1346243.9 151
53.9975 19392.2 2
54.0338 19963.1 2
55.0179 55102.1 6
55.0543 176168.7 19
56.0131 42469.6 4
56.0495 18513.7 2
57.9872 105668.6 11
58.9951 2008890.8 225
59.9665 67858.5 7
59.9903 47334.8 5
62.0059 94474.9 10
62.0151 13288.7 1
63.023 108907.5 12
64.0308 13553.3 1
65.0386 2063712.6 231
66.0464 280459.8 31
67.0417 77124.2 8
67.0543 67498.7 7
68.0131 887749.7 99
68.0495 283734.2 31
68.9794 143745.4 16
69.0448 139909.5 15
70.0652 1079170.2 121
70.995 17601.3 1
71.0491 43695.7 4
72.9981 44520.6 5
74.0059 206497.2 23
75.023 84049.1 9
75.0263 44945 5
77.0386 780268.6 87
78.0465 127191.4 14
79.0543 8455085 950
80.0495 153108 17
81.0336 91676 10
81.0447 11122 1
81.0572 14668.5 1
82.0652 101728.2 11
85.0106 110705.1 12
85.0399 16111.7 1
86.006 1987779.1 223
87.0264 1033558.4 116
89.0386 790161.2 88
90.0465 1383855.1 155
91.0543 8888939 999
92.0496 41901.8 4
93.0699 13026.8 1
94.0415 23781.2 2
94.0652 91085.4 10
95.0492 1931530.8 217
96.0445 51930.1 5
97.0108 17234.9 1
98.0599 14473.2 1
101.0389 16607.1 1
102.0465 95883.8 10
103.0543 1034582.1 116
104.0495 148440.7 16
104.0621 107816.9 12
105.0449 1417264.1 159
106.0652 2702986 303
109.0108 66487.7 7
109.0761 53487.2 6
110.0602 19417.7 2
112.0217 16819.4 1
113.0294 20291.1 2
114.0008 208447.9 23
114.0373 576685.3 64
115.0543 257940.7 28
116.0496 162292.5 18
116.0622 14133.7 1
117.0574 2275455.2 255
118.0413 100126.4 11
118.0652 855512 96
119.0493 16815.3 1
119.0732 10314.9 1
120.0811 13515.5 1
121.0108 1904322.2 214
122.0187 19067.2 2
122.0605 11266.3 1
123.0263 17626 1
126.0372 11142.6 1
128.0496 229489.8 25
128.0623 15250 1
129.0448 157259 17
129.0575 56913.5 6
130.0653 578922.4 65
131.049 12051.5 1
134.0185 46319.1 5
135.0264 56475.2 6
137.042 19719.3 2
140.0496 44998 5
143.0729 16421.9 1
145.0763 13579.2 1
146.0601 119331.9 13
147.0264 137856.5 15
156.0684 20575 2
169.0764 19955.1 2
172.0212 15032.2 1
173.0294 164025.5 18
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