ACCESSION: MSBNK-Eawag-EQ366202
RECORD_TITLE: Cefadroxil; LC-ESI-QFT; MS2; CE: 30; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal)
AC$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$SPLASH: splash10-03di-0900000000-baccbbc460bee7346d4c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
58.995 C2H3S+ 1 58.995 -0.81
68.0495 C4H6N+ 1 68.0495 0.21
70.0651 C4H8N+ 1 70.0651 0.06
86.0059 C3H4NS+ 1 86.0059 -0.31
98.0601 C5H8NO+ 1 98.06 0.2
102.0009 C3H4NOS+ 1 102.0008 0.97
107.0491 C7H7O+ 1 107.0491 -0.11
114.0009 C4H4NOS+ 1 114.0008 0.43
122.0601 C7H8NO+ 1 122.06 0.16
126.0551 C6H8NO2+ 1 126.055 0.99
133.0285 C8H5O2+ 1 133.0284 1.01
134.0363 C8H6O2+ 1 134.0362 0.22
134.0601 C8H8NO+ 1 134.06 0.15
135.0441 C8H7O2+ 1 135.0441 0.4
135.0555 C7H7N2O+ 1 135.0553 1.49
137.0056 C7H5OS+ 1 137.0056 0.13
137.0711 C7H9N2O+ 1 137.0709 0.88
138.055 C7H8NO2+ 1 138.055 0.47
139.0215 C7H7OS+ 1 139.0212 2
140.0165 C6H6NOS+ 1 140.0165 0.21
140.0343 C6H6NO3+ 1 140.0342 0.5
150.0553 C8H8NO2+ 1 150.055 2.03
158.0271 C6H8NO2S+ 1 158.027 0.72
162.0548 C9H8NO2+ 2 162.055 -1.08
162.0916 C10H12NO+ 1 162.0913 1.29
163.0214 C9H7OS+ 1 163.0212 1.21
166.0324 C8H8NOS+ 1 166.0321 1.62
170.027 C7H8NO2S+ 1 170.027 -0.21
180.0479 C9H10NOS+ 1 180.0478 0.6
181.0432 C8H9N2OS+ 1 181.043 0.99
181.0607 C8H9N2O3+ 1 181.0608 -0.16
190.05 C10H8NO3+ 2 190.0499 0.48
194.0272 C9H8NO2S+ 1 194.027 0.95
206.0272 C10H8NO2S+ 1 206.027 0.99
207.035 C10H9NO2S+ 1 207.0349 0.77
208.0429 C10H10NO2S+ 1 208.0427 0.88
213.0328 C8H9N2O3S+ 3 213.0328 0.05
230.0635 C13H12NOS+ 1 230.0634 0.56
234.0222 C11H8NO3S+ 1 234.0219 1.24
253.0279 C10H9N2O4S+ 2 253.0278 0.5
256.0605 C14H10NO4+ 1 256.0604 0.3
258.0221 C13H8NO3S+ 1 258.0219 0.73
273.0692 C14H13N2O2S+ 1 273.0692 -0.2
301.0639 C15H13N2O3S+ 1 301.0641 -0.83
303.0799 C15H15N2O3S+ 1 303.0798 0.33
319.0748 C15H15N2O4S+ 1 319.0747 0.17
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
58.995 41875.9 1
68.0495 2016131.9 70
70.0651 31608.3 1
86.0059 188993.8 6
98.0601 32251.5 1
102.0009 32808.4 1
107.0491 55868 1
114.0009 28516710 999
122.0601 172850.9 6
126.0551 140948 4
133.0285 31827.6 1
134.0363 877894.9 30
134.0601 400942.1 14
135.0441 30483.8 1
135.0555 31744.1 1
137.0056 41042.9 1
137.0711 84547.3 2
138.055 38948.8 1
139.0215 52701.7 1
140.0165 120443.8 4
140.0343 1789585.4 62
150.0553 30931.5 1
158.0271 2359506 82
162.0548 46339 1
162.0916 51806.1 1
163.0214 37665.8 1
166.0324 74466.8 2
170.027 53443.1 1
180.0479 348980.9 12
181.0432 56804.6 1
181.0607 56450.1 1
190.05 1003457.9 35
194.0272 349844.8 12
206.0272 112661.4 3
207.035 1260637.1 44
208.0429 1241320.8 43
213.0328 55904.2 1
230.0635 30309.3 1
234.0222 33789.9 1
253.0279 98433.7 3
256.0605 357995.4 12
258.0221 39980.1 1
273.0692 37254.8 1
301.0639 45074.4 1
303.0799 110674.6 3
319.0748 57924.8 2
//
