ACCESSION: MSBNK-Eawag-EQ366103
RECORD_TITLE: Ampicillin; LC-ESI-QFT; MS2; CE: 45; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$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$SPLASH: splash10-0a4i-1900000000-ad0966398598f63113a3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0387 C4H5+ 1 53.0386 1.76
58.995 C2H3S+ 1 58.995 0.72
62.0059 CH4NS+ 1 62.0059 0.22
68.0131 C3H2NO+ 1 68.0131 -0.44
68.0495 C4H6N+ 1 68.0495 0.8
70.0652 C4H8N+ 1 70.0651 0.49
71.0492 C4H7O+ 1 71.0491 0.55
72.0808 C4H10N+ 1 72.0808 -0.08
74.0059 C2H4NS+ 1 74.0059 0.32
79.0543 C6H7+ 1 79.0542 0.55
82.0652 C5H8N+ 1 82.0651 0.66
84.0809 C5H10N+ 1 84.0808 1.36
86.006 C3H4NS+ 1 86.0059 0.74
87.0263 C4H7S+ 1 87.0263 0.26
91.0543 C7H7+ 1 91.0542 0.92
94.0652 C6H8N+ 1 94.0651 0.9
96.0081 C4H2NO2+ 1 96.008 0.89
96.0444 C5H6NO+ 1 96.0444 0.52
98.0604 C5H8NO+ 1 98.06 3.67
99.0442 C5H7O2+ 1 99.0441 1.05
103.0541 C8H7+ 1 103.0542 -0.84
106.0652 C7H8N+ 1 106.0651 0.7
109.0762 C6H9N2+ 1 109.076 1.7
110.0602 C6H8NO+ 1 110.06 1.09
113.0346 C4H5N2O2+ 1 113.0346 0.23
114.0009 C4H4NOS+ 1 114.0008 1.04
114.0373 C5H8NS+ 1 114.0372 0.99
115.0542 C9H7+ 1 115.0542 -0.06
116.0707 C5H10NO2+ 1 116.0706 0.47
117.0574 C8H7N+ 1 117.0573 0.76
118.0652 C8H8N+ 1 118.0651 0.63
119.0493 C8H7O+ 1 119.0491 0.91
120.0808 C8H10N+ 1 120.0808 0.29
121.0108 C7H5S+ 1 121.0106 0.93
122.0601 C7H8NO+ 1 122.06 0.73
123.0264 C7H7S+ 1 123.0263 0.99
126.0373 C6H8NS+ 1 126.0372 0.58
128.0532 C6H10NS+ 1 128.0528 2.76
128.0709 C6H10NO2+ 1 128.0706 2.07
130.0653 C9H8N+ 1 130.0651 1.42
131.0492 C9H7O+ 1 131.0491 0.75
131.0731 C9H9N+ 1 131.073 1.52
132.0809 C9H10N+ 1 132.0808 0.71
134.0601 C8H8NO+ 1 134.06 0.15
135.0265 C8H7S+ 1 135.0263 1.13
137.042 C8H9S+ 1 137.0419 0.53
137.0711 C7H9N2O+ 1 137.0709 1.32
141.0483 C6H9N2S+ 1 141.0481 1.45
142.0323 C6H8NOS+ 1 142.0321 1.19
143.0639 C6H11N2S+ 1 143.0637 1.22
146.0602 C9H8NO+ 1 146.06 0.89
147.0264 C9H7S+ 1 147.0263 0.63
150.0374 C8H8NS+ 1 150.0372 1.36
158.0603 C10H8NO+ 2 158.06 1.96
158.0967 C11H12N+ 1 158.0964 1.99
159.0681 C10H9NO+ 2 159.0679 1.22
160.0428 C6H10NO2S+ 1 160.0427 1.09
162.0373 C9H8NS+ 1 162.0372 0.7
164.053 C9H10NS+ 1 164.0528 0.75
165.066 C8H9N2O2+ 1 165.0659 1.07
167.0818 C8H11N2O2+ 1 167.0815 1.59
169.0433 C7H9N2OS+ 1 169.043 1.6
174.0552 C10H8NO2+ 2 174.055 1.18
175.0214 C10H7OS+ 1 175.0212 1.36
178.0322 C9H8NOS+ 1 178.0321 0.39
185.0712 C11H9N2O+ 2 185.0709 1.41
187.0538 C7H11N2O2S+ 2 187.0536 0.94
188.0615 C7H12N2O2S+ 2 188.0614 0.48
189.0695 C7H13N2O2S+ 2 189.0692 1.24
190.0323 C10H8NOS+ 1 190.0321 0.94
191.04 C10H9NOS+ 1 191.0399 0.49
192.0479 C10H10NOS+ 1 192.0478 0.67
193.061 C9H9N2O3+ 1 193.0608 0.99
197.0382 C8H9N2O2S+ 2 197.0379 1.4
200.1073 C13H14NO+ 3 200.107 1.35
206.051 C10H10N2OS+ 1 206.0508 0.9
211.0717 C9H11N2O4+ 1 211.0713 1.5
214.0686 C13H12NS+ 1 214.0685 0.58
216.0842 C13H14NS+ 1 216.0841 0.25
218.0272 C11H8NO2S+ 1 218.027 0.94
231.0951 C13H15N2S+ 1 231.095 0.28
236.0377 C11H10NO3S+ 1 236.0376 0.51
242.0633 C14H12NOS+ 1 242.0634 -0.5
259.0903 C14H15N2OS+ 1 259.09 1.23
289.1002 C15H17N2O2S+ 1 289.1005 -0.99
PK$NUM_PEAK: 85
PK$PEAK: m/z int. rel.int.
53.0387 57634.8 1
58.995 56431.7 1
62.0059 55085.6 1
68.0131 110569.4 2
68.0495 82967.7 1
70.0652 3635139.2 84
71.0492 132692 3
72.0808 69678 1
74.0059 1019991.1 23
79.0543 2147446.5 49
82.0652 94981.6 2
84.0809 85764.9 1
86.006 343506.5 7
87.0263 200876.6 4
91.0543 1478655.6 34
94.0652 143111.9 3
96.0081 51911.5 1
96.0444 785098.2 18
98.0604 94352.4 2
99.0442 219856.7 5
103.0541 114688.3 2
106.0652 43159192 999
109.0762 64501.4 1
110.0602 70215.1 1
113.0346 62366.2 1
114.0009 7942252.5 183
114.0373 4880951.5 112
115.0542 116702.1 2
116.0707 87040.1 2
117.0574 127126.5 2
118.0652 4775034 110
119.0493 624279.6 14
120.0808 46344.8 1
121.0108 1014472.8 23
122.0601 362132.6 8
123.0264 98638.4 2
126.0373 82197 1
128.0532 130114.4 3
128.0709 145351.7 3
130.0653 425783.9 9
131.0492 55969.2 1
131.0731 158795 3
132.0809 237231.2 5
134.0601 59374.7 1
135.0265 134167.3 3
137.042 340193.8 7
137.0711 832131.7 19
141.0483 204488.9 4
142.0323 191100.7 4
143.0639 84210.8 1
146.0602 1986550.8 45
147.0264 1001064.8 23
150.0374 102032.4 2
158.0603 121442.5 2
158.0967 60169.9 1
159.0681 55569.1 1
160.0428 6235805.5 144
162.0373 679623.8 15
164.053 3652080.8 84
165.066 1957470.8 45
167.0818 71701.8 1
169.0433 157461.5 3
174.0552 4377603 101
175.0214 104406 2
178.0322 104050.2 2
185.0712 124689.5 2
187.0538 310935.4 7
188.0615 209761.1 4
189.0695 47446.4 1
190.0323 393806.6 9
191.04 55426.9 1
192.0479 2443195 56
193.061 425766.8 9
197.0382 76383.4 1
200.1073 104200.8 2
206.051 117981.2 2
211.0717 178713.8 4
214.0686 47568.5 1
216.0842 76057.3 1
218.0272 383534.7 8
231.0951 70964 1
236.0377 67450.1 1
242.0633 64004.2 1
259.0903 273600.5 6
289.1002 64288.7 1
//
