ACCESSION: MSBNK-Eawag-EQ366355
RECORD_TITLE: Cefazolin; LC-ESI-QFT; MS2; CE: 75; 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 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$CHROMATOGRAPHY: RETENTION_TIME 4.4 min
AC$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: splash10-0aor-9100000000-a75a5e5a7ba850e2a409
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.9805 C2HS- 1 56.9804 1.32
57.9758 CNS- 1 57.9757 1.15
60.9754 CHOS- 1 60.9754 1.32
64.0192 C4H2N- 1 64.0193 -1.6
65.0146 C3HN2- 1 65.0145 1.82
65.9987 C3NO- 1 65.9985 3.07
69.0208 CHN4- 1 69.0207 1.89
70.9838 C2HNS- 1 70.9835 3.4
89.9479 CNS2- 1 89.9478 1.95
96.9992 C4H3NS- 1 96.9992 0.12
97.0118 C5H5S- 1 97.0117 0.16
98.007 C4H4NS- 1 98.007 0.27
104.0381 C6H4N2- 1 104.038 1.19
105.0457 C6H5N2- 1 105.0458 -0.87
109.0044 C4HN2O2- 1 109.0044 0.08
110.007 C5H4NS- 1 110.007 0.33
117.0461 C7H5N2- 2 117.0458 2.63
122.0072 C6H4NS- 2 122.007 1.77
123.0148 C6H5NS- 1 123.0148 -0.07
124.0225 C6H6NS- 1 124.0226 -1.48
130.9744 C3H3N2S2- 1 130.9743 0.74
133.0409 C7H5N2O- 2 133.0407 1.08
136.0099 C6H4N2S- 1 136.0101 -1.45
137.0179 C6H5N2S- 1 137.0179 -0.09
148.0104 C7H4N2S- 2 148.0101 2.18
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
56.9805 1445.2 14
57.9758 99919.7 999
60.9754 5153.3 51
64.0192 454.6 4
65.0146 1724.6 17
65.9987 430.6 4
69.0208 79495.9 794
70.9838 384.8 3
89.9479 1675.3 16
96.9992 2031.7 20
97.0118 2826.3 28
98.007 815 8
104.0381 4982.9 49
105.0457 1331.5 13
109.0044 1977.8 19
110.007 1428.9 14
117.0461 432.3 4
122.0072 1300.7 13
123.0148 1194.5 11
124.0225 1445.6 14
130.9744 5520.5 55
133.0409 10037.1 100
136.0099 395.6 3
137.0179 1729.2 17
148.0104 385.3 3
//
