ACCESSION: MSBNK-Eawag-EQ366105
RECORD_TITLE: Ampicillin; LC-ESI-QFT; MS2; CE: 75; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$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$SPLASH: splash10-0a4i-5900000000-1de6f320c6e5e270b69b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0386 C4H5+ 1 53.0386 1.01
55.0543 C4H7+ 1 55.0542 0.79
58.995 C2H3S+ 1 58.995 0.55
62.006 CH4NS+ 1 62.0059 1.02
65.0386 C5H5+ 1 65.0386 0.21
66.0464 C5H6+ 1 66.0464 0.43
67.0543 C5H7+ 1 67.0542 0.94
68.0131 C3H2NO+ 1 68.0131 0.29
68.0495 C4H6N+ 1 68.0495 0.36
69.0447 C3H5N2+ 1 69.0447 0.37
70.0652 C4H8N+ 1 70.0651 0.35
71.0492 C4H7O+ 1 71.0491 0.83
72.081 C4H10N+ 1 72.0808 2.42
72.998 C2H3NS+ 1 72.9981 -0.84
74.0059 C2H4NS+ 1 74.0059 0.05
75.0263 C3H7S+ 1 75.0263 0.56
77.0385 C6H5+ 1 77.0386 -1.12
79.0542 C6H7+ 1 79.0542 0.17
80.0494 C5H6N+ 1 80.0495 -0.44
81.0335 C5H5O+ 1 81.0335 0.23
82.0652 C5H8N+ 1 82.0651 0.42
84.0809 C5H10N+ 1 84.0808 1.12
85.0107 C4H5S+ 1 85.0106 0.85
86.0059 C3H4NS+ 1 86.0059 0.39
87.0264 C4H7S+ 1 87.0263 0.83
89.0386 C7H5+ 1 89.0386 0.15
90.0464 C7H6+ 1 90.0464 0.2
91.0543 C7H7+ 1 91.0542 0.92
94.0652 C6H8N+ 1 94.0651 1
95.0492 C6H7O+ 1 95.0491 0.83
96.0081 C4H2NO2+ 1 96.008 0.68
96.0444 C5H6NO+ 1 96.0444 0.41
98.0602 C5H8NO+ 1 98.06 1.53
99.0442 C5H7O2+ 1 99.0441 1.25
103.0543 C8H7+ 1 103.0542 0.81
104.0493 C7H6N+ 1 104.0495 -1.4
104.0621 C8H8+ 1 104.0621 0.08
105.0447 C6H5N2+ 1 105.0447 0.24
105.07 C8H9+ 1 105.0699 1.17
106.0652 C7H8N+ 1 106.0651 0.61
109.0761 C6H9N2+ 1 109.076 0.87
110.0601 C6H8NO+ 1 110.06 0.36
114.0009 C4H4NOS+ 1 114.0008 0.87
114.0373 C5H8NS+ 1 114.0372 0.82
115.0542 C9H7+ 1 115.0542 0.03
116.0496 C8H6N+ 1 116.0495 1.07
117.0574 C8H7N+ 1 117.0573 0.59
118.0414 C8H6O+ 1 118.0413 0.62
118.0652 C8H8N+ 1 118.0651 0.46
119.0492 C8H7O+ 1 119.0491 0.33
120.0809 C8H10N+ 1 120.0808 1.12
121.0107 C7H5S+ 1 121.0106 0.6
122.0185 C7H6S+ 1 122.0185 0.39
122.0601 C7H8NO+ 1 122.06 0.49
123.0263 C7H7S+ 1 123.0263 0.18
126.0373 C6H8NS+ 1 126.0372 0.82
127.0327 C5H7N2S+ 1 127.0324 1.77
128.0492 C9H6N+ 2 128.0495 -2.46
128.0531 C6H10NS+ 1 128.0528 2.37
130.0652 C9H8N+ 1 130.0651 0.88
131.0493 C9H7O+ 1 131.0491 0.98
131.0731 C9H9N+ 1 131.073 1.29
132.0809 C9H10N+ 1 132.0808 0.71
135.0264 C8H7S+ 1 135.0263 0.39
137.042 C8H9S+ 1 137.0419 0.53
137.0711 C7H9N2O+ 1 137.0709 1.1
141.0483 C6H9N2S+ 1 141.0481 1.8
142.0324 C6H8NOS+ 1 142.0321 1.75
145.0762 C9H9N2+ 2 145.076 0.93
146.0601 C9H8NO+ 1 146.06 0.68
147.0264 C9H7S+ 1 147.0263 0.63
150.0369 C8H8NS+ 1 150.0372 -1.78
156.0446 C10H6NO+ 2 156.0444 1.6
156.0683 C10H8N2+ 2 156.0682 0.64
157.0763 C10H9N2+ 2 157.076 1.5
158.06 C10H8NO+ 3 158.06 -0.44
159.0681 C10H9NO+ 2 159.0679 1.66
160.0429 C6H10NO2S+ 1 160.0427 1.46
162.0372 C9H8NS+ 1 162.0372 0.27
164.053 C9H10NS+ 1 164.0528 0.81
165.066 C8H9N2O2+ 1 165.0659 1.19
173.0297 C10H7NS+ 1 173.0294 1.67
174.0374 C10H8NS+ 1 174.0372 1.23
174.0551 C10H8NO2+ 2 174.055 0.89
190.0323 C10H8NOS+ 1 190.0321 1.2
PK$NUM_PEAK: 85
PK$PEAK: m/z int. rel.int.
53.0386 375486.3 15
55.0543 184539.9 7
58.995 755604.8 30
62.006 75317 3
65.0386 115549.7 4
66.0464 25088.1 1
67.0543 99599.7 3
68.0131 982795 39
68.0495 544444.9 21
69.0447 139961.9 5
70.0652 2690798.5 107
71.0492 158514.2 6
72.081 45177.2 1
72.998 91729.9 3
74.0059 1182458.2 47
75.0263 48698.3 1
77.0385 176988.5 7
79.0542 11021788 441
80.0494 25075.5 1
81.0335 67578.9 2
82.0652 204764.2 8
84.0809 85527.2 3
85.0107 79600.8 3
86.0059 2593296.2 103
87.0264 2042213 81
89.0386 50020.2 2
90.0464 173225.2 6
91.0543 5522303.5 221
94.0652 438653.8 17
95.0492 257074.2 10
96.0081 83723.4 3
96.0444 485081.1 19
98.0602 126136.1 5
99.0442 93083.9 3
103.0543 737251.4 29
104.0493 108271.5 4
104.0621 76390.9 3
105.0447 159865.2 6
105.07 27141.3 1
106.0652 24944464 999
109.0761 197400.3 7
110.0601 72982.8 2
114.0009 3586904.8 143
114.0373 6348156 254
115.0542 237207.2 9
116.0496 59774.2 2
117.0574 1301297.5 52
118.0414 599300.2 24
118.0652 6279641.5 251
119.0492 304778.2 12
120.0809 179033.5 7
121.0107 2291952.8 91
122.0185 56466.9 2
122.0601 264962.4 10
123.0263 236828 9
126.0373 82590.5 3
127.0327 25274.6 1
128.0492 180505.5 7
128.0531 54570.7 2
130.0652 957999 38
131.0493 110186.3 4
131.0731 147662.4 5
132.0809 76069.7 3
135.0264 461514.1 18
137.042 573352.5 22
137.0711 434794.8 17
141.0483 83313.7 3
142.0324 150900.5 6
145.0762 87688.9 3
146.0601 1277441.1 51
147.0264 1005234.4 40
150.0369 34526.1 1
156.0446 63567.9 2
156.0683 52625.5 2
157.0763 87385.2 3
158.06 56573.1 2
159.0681 118183.9 4
160.0429 372272.8 14
162.0372 344844 13
164.053 203996 8
165.066 81037.9 3
173.0297 128333.9 5
174.0374 199991.1 8
174.0551 70024.9 2
190.0323 47078.6 1
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