ACCESSION: MSBNK-Eawag-EQ366109
RECORD_TITLE: Ampicillin; LC-ESI-QFT; MS2; CE: 180; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 180 (nominal)
AC$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$SPLASH: splash10-0ldv-9100000000-45172bc773ea598f0a4e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0152 C4H2+ 1 50.0151 1.77
51.023 C4H3+ 1 51.0229 1.64
52.0182 C3H2N+ 1 52.0182 1.24
53.0023 C3HO+ 1 53.0022 1.3
53.0386 C4H5+ 1 53.0386 1.38
53.9975 C2NO+ 1 53.9974 1.48
54.0339 C3H4N+ 1 54.0338 0.82
55.0179 C3H3O+ 1 55.0178 1.25
55.0543 C4H7+ 1 55.0542 2.06
56.0131 C2H2NO+ 1 56.0131 -0.36
56.9794 C2HS+ 1 56.9793 0.75
57.9872 C2H2S+ 1 57.9872 1.16
58.9951 C2H3S+ 1 58.995 1.06
59.9665 COS+ 1 59.9664 1.38
59.9903 CH2NS+ 1 59.9902 0.56
61.0074 C5H+ 1 61.0073 1.37
62.006 CH4NS+ 1 62.0059 1.18
62.0152 C5H2+ 1 62.0151 0.94
63.023 C5H3+ 1 63.0229 0.85
64.0308 C5H4+ 1 64.0308 0.6
65.0386 C5H5+ 1 65.0386 0.98
66.0465 C5H6+ 1 66.0464 1.19
67.0417 C4H5N+ 1 67.0417 0.44
67.0543 C5H7+ 1 67.0542 1.39
67.9894 C3O2+ 1 67.9893 2.05
68.0131 C3H2NO+ 1 68.0131 0.73
68.0495 C4H6N+ 1 68.0495 0.21
68.9794 C3HS+ 1 68.9793 1.05
69.0448 C3H5N2+ 1 69.0447 0.51
70.0651 C4H8N+ 1 70.0651 -0.79
70.9951 C3H3S+ 1 70.995 1.58
73.0107 C3H5S+ 1 73.0106 0.99
74.0058 C2H4NS+ 1 74.0059 -0.63
74.0151 C6H2+ 1 74.0151 -0.43
75.023 C6H3+ 1 75.0229 0.45
76.0307 C6H4+ 1 76.0308 -0.15
77.0386 C6H5+ 1 77.0386 0.04
78.0464 C6H6+ 1 78.0464 -0.02
79.0543 C6H7+ 1 79.0542 0.55
80.0493 C5H6N+ 1 80.0495 -2.32
81.0335 C5H5O+ 1 81.0335 -0.39
86.0059 C3H4NS+ 1 86.0059 0.62
87.0263 C4H7S+ 1 87.0263 0.49
89.0386 C7H5+ 1 89.0386 0.71
90.0465 C7H6+ 1 90.0464 1.31
91.0543 C7H7+ 1 91.0542 1.03
94.0414 C6H6O+ 1 94.0413 1.1
95.0492 C6H7O+ 1 95.0491 0.93
96.0445 C5H6NO+ 1 96.0444 0.73
100.0217 C4H6NS+ 1 100.0215 1.63
102.0464 C8H6+ 1 102.0464 0.47
103.0543 C8H7+ 1 103.0542 0.91
104.0495 C7H6N+ 1 104.0495 0.14
105.0448 C6H5N2+ 1 105.0447 1.1
106.0652 C7H8N+ 1 106.0651 0.42
112.0214 C5H6NS+ 1 112.0215 -1.4
115.0544 C9H7+ 1 115.0542 1.25
116.0496 C8H6N+ 1 116.0495 0.73
117.0574 C8H7N+ 1 117.0573 0.68
121.0108 C7H5S+ 1 121.0106 1.01
128.0496 C9H6N+ 2 128.0495 0.97
128.062 C10H8+ 2 128.0621 -0.72
130.0651 C9H8N+ 1 130.0651 0.19
PK$NUM_PEAK: 63
PK$PEAK: m/z int. rel.int.
50.0152 816900.2 236
51.023 1842877.6 534
52.0182 56347.5 16
53.0023 165917.3 48
53.0386 901912.2 261
53.9975 63128.7 18
54.0339 69603 20
55.0179 59765.8 17
55.0543 36374.6 10
56.0131 10247.7 2
56.9794 22072.7 6
57.9872 451362.3 130
58.9951 1467642.1 425
59.9665 117649.8 34
59.9903 19832 5
61.0074 22976.3 6
62.006 17073.6 4
62.0152 197111.8 57
63.023 918520.8 266
64.0308 168116.4 48
65.0386 3443968.2 999
66.0465 115513 33
67.0417 86110.4 24
67.0543 12975.6 3
67.9894 18319.1 5
68.0131 62065.2 18
68.0495 37269.7 10
68.9794 157671 45
69.0448 62242.5 18
70.0651 64873.1 18
70.9951 47209.9 13
73.0107 20723.7 6
74.0058 9595.4 2
74.0151 92199.8 26
75.023 221799.2 64
76.0307 23198.6 6
77.0386 967259.6 280
78.0464 128908.4 37
79.0543 746255.4 216
80.0493 70619.5 20
81.0335 66159.2 19
86.0059 242724.3 70
87.0263 20433 5
89.0386 3003230.2 871
90.0465 826836.4 239
91.0543 1818560.6 527
94.0414 15873.5 4
95.0492 1745496.1 506
96.0445 22522.6 6
100.0217 11851.8 3
102.0464 118992.7 34
103.0543 189283.6 54
104.0495 22138.5 6
105.0448 1256553.2 364
106.0652 20864 6
112.0214 10630.1 3
115.0544 61616.4 17
116.0496 47795 13
117.0574 432851.3 125
121.0108 289318.2 83
128.0496 37279 10
128.062 14068.6 4
130.0651 47908 13
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