ACCESSION: MSBNK-Eawag-EQ366351
RECORD_TITLE: Cefazolin; LC-ESI-QFT; MS2; CE: 15; R=35000; [M-H]-
DATE: 2015.08.26
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 3663
CH$NAME: Cefazolin
CH$NAME: 3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-7-[[2-(tetrazol-1-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C14H14N8O4S3
CH$EXACT_MASS: 454.03001
CH$SMILES: CC1=NN=C(S1)SCC2=C(N3C(C(C3=O)NC(=O)CN4C=NN=N4)SC2)C(=O)O
CH$IUPAC: InChI=1S/C14H14N8O4S3/c1-6-17-18-14(29-6)28-4-7-3-27-12-9(11(24)22(12)10(7)13(25)26)16-8(23)2-21-5-15-19-20-21/h5,9,12H,2-4H2,1H3,(H,16,23)(H,25,26)
CH$LINK: CAS
25953-19-9
CH$LINK: PUBCHEM
CID:2618
CH$LINK: INCHIKEY
MLYYVTUWGNIJIB-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
2519
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 (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$CHROMATOGRAPHY: RETENTION_TIME 4.4 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 321.0411
MS$FOCUSED_ION: PRECURSOR_M/Z 453.0227
MS$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: splash10-014i-4940000000-b7c346d08ca20754317b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.9757 CNS- 1 57.9757 -0.23
69.0208 CHN4- 1 69.0207 1.74
98.036 C3H4N3O- 1 98.036 0.46
108.0318 C3H2N5- 1 108.0316 1.86
109.0158 C3HN4O- 1 109.0156 1.8
126.0425 C3H4N5O- 1 126.0421 2.51
127.0086 C3H3N4S- 1 127.0084 1.57
127.0263 C3H3N4O2- 2 127.0261 1.19
130.9745 C3H3N2S2- 1 130.9743 1.19
137.0181 C6H5N2S- 2 137.0179 1.59
143.0034 C3H3N4OS- 2 143.0033 0.94
144.057 C8H6N3- 2 144.0567 1.87
150.0021 C7H4NOS- 2 150.0019 1.01
151.0338 C7H7N2S- 2 151.0335 1.44
156.0128 C6H6NO2S- 1 156.0125 1.9
163.034 C2H13NO3S2- 4 163.0342 -1.19
165.0128 C7H5N2OS- 2 165.0128 0.08
167.0287 C7H7N2OS- 2 167.0285 1.27
168.0126 C7H6NO2S- 2 168.0125 0.87
174.0432 C9H6N2O2- 2 174.0435 -1.41
178.0448 C8H8N3S- 2 178.0444 2.24
179.0285 C8H7N2OS- 4 179.0285 0.46
184.03 C5H6N5OS- 1 184.0299 1.01
207.0236 C9H7N2O2S- 3 207.0234 1.25
234.046 C9H8N5OS- 3 234.0455 2.07
243.0636 C10H7N6O2- 2 243.0636 -0.07
251.0135 C10H7N2O4S- 3 251.0132 1.35
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
57.9757 3590.9 29
69.0208 103162.2 846
98.036 1983.6 16
108.0318 1679.7 13
109.0158 1808.5 14
126.0425 2447.2 20
127.0086 13907.1 114
127.0263 4663.9 38
130.9745 20272.6 166
137.0181 514.2 4
143.0034 20214 165
144.057 546.8 4
150.0021 516 4
151.0338 1391.4 11
156.0128 3070 25
163.034 2850.9 23
165.0128 1486.3 12
167.0287 121775.6 999
168.0126 5926.7 48
174.0432 896.3 7
178.0448 3853.6 31
179.0285 636.5 5
184.03 11356.2 93
207.0236 36670.6 300
234.046 4133.6 33
243.0636 3839.3 31
251.0135 58596.8 480
277.0515 15536.67578 127
//
