ACCESSION: MSBNK-Eawag-EQ366205
RECORD_TITLE: Cefadroxil; 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 3662
CH$NAME: Cefadroxil
CH$NAME: 7-[[2-azaniumyl-2-(4-hydroxyphenyl)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C16H17N3O5S
CH$EXACT_MASS: 363.08889
CH$SMILES: CC1=C(N2C(C(C2=O)NC(=O)C(C3=CC=C(C=C3)O)N)SC1)C(=O)O
CH$IUPAC: InChI=1S/C16H17N3O5S/c1-7-6-25-15-11(14(22)19(15)12(7)16(23)24)18-13(21)10(17)8-2-4-9(20)5-3-8/h2-5,10-11,15,20H,6,17H2,1H3,(H,18,21)(H,23,24)
CH$LINK: CAS
50370-12-2
CH$LINK: KEGG
C06878
CH$LINK: PUBCHEM
CID:2610
CH$LINK: INCHIKEY
BOEGTKLJZSQCCD-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
2511
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 2.4 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 364.0954
MS$FOCUSED_ION: PRECURSOR_M/Z 364.0962
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$SPLASH: splash10-03dr-6900000000-f7b3acbbcba3d1451757
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 1 53.0022 1.11
53.0386 C4H5+ 1 53.0386 0.44
54.0465 C4H6+ 1 54.0464 0.9
56.0494 C3H6N+ 1 56.0495 -0.64
57.9872 C2H2S+ 1 57.9872 0.47
58.995 C2H3S+ 1 58.995 0.72
65.0386 C5H5+ 1 65.0386 0.21
66.0339 C4H4N+ 1 66.0338 0.52
68.0495 C4H6N+ 1 68.0495 0.51
68.9793 C3HS+ 1 68.9793 0.04
68.9972 C3HO2+ 1 68.9971 0.64
69.0335 C4H5O+ 1 69.0335 0.71
69.0447 C3H5N2+ 1 69.0447 0.37
69.9923 C2NO2+ 1 69.9924 -0.64
70.0288 C3H4NO+ 1 70.0287 0.14
70.0651 C4H8N+ 1 70.0651 0.2
74.0059 C2H4NS+ 1 74.0059 -0.22
77.0385 C6H5+ 1 77.0386 -0.99
78.0464 C6H6+ 1 78.0464 0.11
79.0542 C6H7+ 1 79.0542 -0.21
80.0495 C5H6N+ 1 80.0495 0.18
81.0335 C5H5O+ 1 81.0335 0.6
82.0414 C5H6O+ 1 82.0413 0.78
82.0652 C5H8N+ 1 82.0651 0.3
84.0444 C4H6NO+ 1 84.0444 0.47
85.0107 C4H5S+ 1 85.0106 0.73
86.0059 C3H4NS+ 1 86.0059 0.27
86.9899 C3H3OS+ 1 86.9899 0.32
89.0386 C7H5+ 1 89.0386 0.6
91.0543 C7H7+ 1 91.0542 0.92
92.0496 C6H6N+ 1 92.0495 1.03
94.0652 C6H8N+ 1 94.0651 0.9
95.0492 C6H7O+ 1 95.0491 0.51
96.0444 C5H6NO+ 1 96.0444 0.1
97.0107 C5H5S+ 1 97.0106 0.95
97.0285 C5H5O2+ 1 97.0284 0.97
99.9853 C3H2NOS+ 1 99.9852 1.49
102.0009 C3H4NOS+ 1 102.0008 1.07
105.0336 C7H5O+ 1 105.0335 1.04
105.0448 C6H5N2+ 1 105.0447 0.53
106.0414 C7H6O+ 1 106.0413 0.7
106.0652 C7H8N+ 1 106.0651 0.8
107.0492 C7H7O+ 1 107.0491 0.55
108.0444 C6H6NO+ 1 108.0444 -0.28
109.0106 C6H5S+ 1 109.0106 -0.34
109.0285 C6H5O2+ 1 109.0284 0.59
109.0763 C6H9N2+ 1 109.076 2.52
110.0364 C6H6O2+ 1 110.0362 1.63
110.0601 C6H8NO+ 1 110.06 1
112.0216 C5H6NS+ 1 112.0215 0.74
114.0009 C4H4NOS+ 1 114.0008 0.78
116.0494 C8H6N+ 2 116.0495 -0.91
117.0574 C8H7N+ 1 117.0573 0.85
119.0492 C8H7O+ 1 119.0491 0.58
120.0444 C7H6NO+ 1 120.0444 -0.17
120.0572 C8H8O+ 1 120.057 2.28
121.0285 C7H5O2+ 1 121.0284 0.94
122.0601 C7H8NO+ 1 122.06 0.73
126.0372 C6H8NS+ 1 126.0372 0.03
129.0701 C10H9+ 1 129.0699 1.65
131.0492 C9H7O+ 1 131.0491 0.14
133.0285 C8H5O2+ 1 133.0284 0.78
133.0523 C8H7NO+ 1 133.0522 0.71
134.0363 C8H6O2+ 1 134.0362 0.59
134.0601 C8H8NO+ 1 134.06 0.52
135.044 C8H7O2+ 2 135.0441 -0.19
135.0553 C7H7N2O+ 1 135.0553 0.38
137.0057 C7H5OS+ 1 137.0056 0.79
137.0234 C7H5O3+ 1 137.0233 0.65
138.0314 C7H6O3+ 1 138.0311 1.77
138.0548 C7H8NO2+ 1 138.055 -1.27
139.0213 C7H7OS+ 1 139.0212 0.63
144.0559 C8H6N3+ 2 144.0556 1.64
146.0603 C9H8NO+ 1 146.06 1.71
147.0678 C9H9NO+ 2 147.0679 -0.51
152.0166 C7H6NOS+ 1 152.0165 0.98
158.0272 C6H8NO2S+ 1 158.027 0.91
162.055 C9H8NO2+ 2 162.055 0.4
163.0214 C9H7OS+ 1 163.0212 1.21
173.0297 C10H7NS+ 1 173.0294 1.84
178.0322 C9H8NOS+ 1 178.0321 0.72
190.032 C10H8NOS+ 1 190.0321 -0.59
214.0629 C13H10O3+ 1 214.0624 2.26
PK$NUM_PEAK: 83
PK$PEAK: m/z int. rel.int.
53.0022 45371.6 4
53.0386 23611.6 2
54.0465 26247.9 2
56.0494 13484.5 1
57.9872 33103.5 3
58.995 1080132.9 103
65.0386 27122.5 2
66.0339 22339.7 2
68.0495 2919754.8 281
68.9793 47291.9 4
68.9972 11313.1 1
69.0335 63713.3 6
69.0447 15461.6 1
69.9923 11583.6 1
70.0288 12200.7 1
70.0651 81718.4 7
74.0059 51770.9 4
77.0385 38430.2 3
78.0464 230495.9 22
79.0542 105591.7 10
80.0495 29404.4 2
81.0335 33885.3 3
82.0414 116611.5 11
82.0652 40563.9 3
84.0444 28197 2
85.0107 11228.4 1
86.0059 7472384.5 719
86.9899 39658.8 3
89.0386 23440.1 2
91.0543 120847.3 11
92.0496 38550.3 3
94.0652 65089.9 6
95.0492 219647.1 21
96.0444 11191.2 1
97.0107 28549.6 2
97.0285 49574.3 4
99.9853 12155.1 1
102.0009 87769.9 8
105.0336 198976.2 19
105.0448 47095.7 4
106.0414 902574.7 86
106.0652 314434.2 30
107.0492 771025.9 74
108.0444 12882.8 1
109.0106 13137.2 1
109.0285 25105.4 2
109.0763 47383.8 4
110.0364 11014.6 1
110.0601 25294.5 2
112.0216 86371.8 8
114.0009 10378327 999
116.0494 77279.8 7
117.0574 45690.3 4
119.0492 130869.1 12
120.0444 12753 1
120.0572 45972.2 4
121.0285 28682.8 2
122.0601 202900.6 19
126.0372 30191.1 2
129.0701 12017.2 1
131.0492 12429.2 1
133.0285 77895.5 7
133.0523 388781.6 37
134.0363 1405223 135
134.0601 1064223.2 102
135.044 38185.8 3
135.0553 29474 2
137.0057 163564.5 15
137.0234 13883.6 1
138.0314 124251 11
138.0548 10852.7 1
139.0213 539998.8 51
144.0559 114352.9 11
146.0603 85068.5 8
147.0678 13392.1 1
152.0166 12672.8 1
158.0272 168549.6 16
162.055 32432.8 3
163.0214 89942.9 8
173.0297 11005.3 1
178.0322 94347.5 9
190.032 12041.8 1
214.0629 12080.9 1
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