ACCESSION: MSBNK-Eawag-EQ366108
RECORD_TITLE: Ampicillin; LC-ESI-QFT; MS2; CE: 150; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 (nominal)
AC$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$SPLASH: splash10-05mo-9100000000-fb2e9651e4e158658585
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0152 C4H2+ 1 50.0151 1.17
51.023 C4H3+ 1 51.0229 1.44
52.0183 C3H2N+ 1 52.0182 1.82
53.0023 C3HO+ 1 53.0022 1.3
53.0386 C4H5+ 1 53.0386 1.38
53.9975 C2NO+ 1 53.9974 0.74
54.0339 C3H4N+ 1 54.0338 0.64
55.0179 C3H3O+ 1 55.0178 1.43
55.0543 C4H7+ 1 55.0542 0.97
56.0132 C2H2NO+ 1 56.0131 1.25
56.0495 C3H6N+ 1 56.0495 1.15
56.9794 C2HS+ 1 56.9793 0.57
57.9872 C2H2S+ 1 57.9872 0.99
58.9951 C2H3S+ 1 58.995 1.06
59.9666 COS+ 1 59.9664 2.05
59.9904 CH2NS+ 1 59.9902 1.89
61.0073 C5H+ 1 61.0073 0.71
62.006 CH4NS+ 1 62.0059 1.02
62.0151 C5H2+ 1 62.0151 0.3
63.023 C5H3+ 1 63.0229 0.69
64.0308 C5H4+ 1 64.0308 0.29
65.0386 C5H5+ 1 65.0386 0.98
66.0465 C5H6+ 1 66.0464 1.04
67.0417 C4H5N+ 1 67.0417 0.89
67.0542 C5H7+ 1 67.0542 0.35
67.9893 C3O2+ 1 67.9893 -0.3
68.0131 C3H2NO+ 1 68.0131 0.73
68.0495 C4H6N+ 1 68.0495 0.51
68.9794 C3HS+ 1 68.9793 0.33
69.0448 C3H5N2+ 1 69.0447 0.51
70.0651 C4H8N+ 1 70.0651 0.2
70.995 C3H3S+ 1 70.995 0.46
72.9981 C2H3NS+ 1 72.9981 -0.02
73.0108 C3H5S+ 1 73.0106 1.68
74.0059 C2H4NS+ 1 74.0059 -0.22
74.0152 C6H2+ 1 74.0151 1.6
75.0229 C6H3+ 1 75.0229 0.31
76.0308 C6H4+ 1 76.0308 0.24
77.0386 C6H5+ 1 77.0386 0.04
78.0465 C6H6+ 1 78.0464 0.88
79.0543 C6H7+ 1 79.0542 0.55
80.0495 C5H6N+ 1 80.0495 0.18
81.0335 C5H5O+ 1 81.0335 0.6
81.0572 C5H7N+ 1 81.0573 -1.24
82.0653 C5H8N+ 1 82.0651 2.37
85.0107 C4H5S+ 1 85.0106 1.09
86.0059 C3H4NS+ 1 86.0059 0.62
87.0264 C4H7S+ 1 87.0263 1.18
89.0387 C7H5+ 1 89.0386 0.82
90.0465 C7H6+ 1 90.0464 1.2
91.0543 C7H7+ 1 91.0542 1.14
92.0495 C6H6N+ 1 92.0495 0.05
93.0575 C6H7N+ 1 93.0573 2.03
94.0414 C6H6O+ 1 94.0413 1.32
94.0653 C6H8N+ 1 94.0651 1.43
95.0492 C6H7O+ 1 95.0491 1.04
96.0443 C5H6NO+ 1 96.0444 -0.52
100.0216 C4H6NS+ 1 100.0215 0.73
101.0387 C8H5+ 1 101.0386 1.52
102.0464 C8H6+ 1 102.0464 0.08
103.0543 C8H7+ 1 103.0542 0.81
104.0495 C7H6N+ 1 104.0495 0.14
104.0619 C8H8+ 1 104.0621 -1.17
105.0448 C6H5N2+ 1 105.0447 1.1
106.0652 C7H8N+ 1 106.0651 1.08
114.0374 C5H8NS+ 1 114.0372 1.34
115.0543 C9H7+ 1 115.0542 0.72
116.0496 C8H6N+ 1 116.0495 0.81
117.0574 C8H7N+ 1 117.0573 0.85
118.0414 C8H6O+ 1 118.0413 1.13
118.0653 C8H8N+ 1 118.0651 1.22
119.049 C8H7O+ 2 119.0491 -1.02
121.0108 C7H5S+ 1 121.0106 0.93
128.0494 C9H6N+ 2 128.0495 -0.36
128.0623 C10H8+ 1 128.0621 1.78
129.0446 C8H5N2+ 1 129.0447 -0.97
129.0574 C9H7N+ 2 129.0573 1.08
130.0653 C9H8N+ 1 130.0651 1.11
134.0184 C8H6S+ 1 134.0185 -0.47
140.0496 C10H6N+ 2 140.0495 1.17
146.0602 C9H8NO+ 1 146.06 1.02
147.0264 C9H7S+ 1 147.0263 0.83
172.0216 C10H6NS+ 1 172.0215 0.14
173.0298 C10H7NS+ 1 173.0294 2.19
PK$NUM_PEAK: 84
PK$PEAK: m/z int. rel.int.
50.0152 384535.6 75
51.023 792107.8 154
52.0183 20742.9 4
53.0023 147347.2 28
53.0386 1426481.6 279
53.9975 67537.4 13
54.0339 57139.3 11
55.0179 71245.5 13
55.0543 92410 18
56.0132 18363.4 3
56.0495 24020.8 4
56.9794 42634.2 8
57.9872 310786.4 60
58.9951 1994840.2 390
59.9666 72860.8 14
59.9904 22599.6 4
61.0073 13694.1 2
62.006 58395.1 11
62.0151 61167.2 11
63.023 401732.2 78
64.0308 87695.6 17
65.0386 3931093.8 769
66.0465 196151 38
67.0417 73776.7 14
67.0542 23653.2 4
67.9893 18107.4 3
68.0131 308304.3 60
68.0495 107821.3 21
68.9794 166751.9 32
69.0448 80232.3 15
70.0651 331373.1 64
70.995 42572.5 8
72.9981 40261.4 7
73.0108 40299.4 7
74.0059 22663.4 4
74.0152 46812.1 9
75.0229 173722.1 33
76.0308 14579.1 2
77.0386 1073796.9 210
78.0465 168109.2 32
79.0543 3089549.5 604
80.0495 133126.7 26
81.0335 138851.3 27
81.0572 14757.4 2
82.0653 16167.1 3
85.0107 50442.7 9
86.0059 792159.1 154
87.0264 147428.8 28
89.0387 2172913.2 425
90.0465 1418588.2 277
91.0543 5106048.5 999
92.0495 15315.1 2
93.0575 11692.5 2
94.0414 68137.2 13
94.0653 48439.2 9
95.0492 2515080.2 492
96.0443 11828.5 2
100.0216 15640.2 3
101.0387 15115.9 2
102.0464 132326.7 25
103.0543 479935.5 93
104.0495 111687.2 21
104.0619 17988.7 3
105.0448 1790007.4 350
106.0652 322601.4 63
114.0374 46772.2 9
115.0543 183409.4 35
116.0496 61247.8 11
117.0574 1190202.4 232
118.0414 14192.1 2
118.0653 98845.3 19
119.049 11654.3 2
121.0108 893184.2 174
128.0494 73433 14
128.0623 23204.2 4
129.0446 55628.4 10
129.0574 18408.3 3
130.0653 264931.7 51
134.0184 21913 4
140.0496 18801.4 3
146.0602 44683.6 8
147.0264 16928.2 3
172.0216 18885.8 3
173.0298 40426.3 7
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