ACCESSION: MSBNK-Eawag-EQ366356
RECORD_TITLE: Cefazolin; LC-ESI-QFT; MS2; CE: 90; 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 90 (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-9000000000-2c6d9ab6e6b7f7297d0a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
52.0194 C3H2N- 1 52.0193 1.49
56.9805 C2HS- 1 56.9804 1.15
57.9758 CNS- 1 57.9757 1.32
60.9754 CHOS- 1 60.9754 1
64.0193 C4H2N- 1 64.0193 0.27
65.0146 C3HN2- 1 65.0145 1.67
65.9986 C3NO- 1 65.9985 1.41
67.0301 C3H3N2- 1 67.0302 -1.07
69.0208 CHN4- 1 69.0207 1.74
70.9836 C2HNS- 1 70.9835 1.43
83.9913 C3H2NS- 1 83.9913 -0.76
96.9992 C4H3NS- 1 96.9992 0.53
97.0119 C5H5S- 1 97.0117 2.12
98.036 C3H4N3O- 1 98.036 0.35
104.0382 C6H4N2- 2 104.038 1.76
105.046 C6H5N2- 1 105.0458 2.17
109.0046 C4HN2O2- 1 109.0044 2.29
110.0073 C5H4NS- 1 110.007 2.78
124.0227 C6H6NS- 1 124.0226 0.45
130.9744 C3H3N2S2- 1 130.9743 0.81
133.0409 C7H5N2O- 2 133.0407 1.53
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
52.0194 358.6 4
56.9805 1994.8 22
57.9758 89298.6 999
60.9754 3566.9 39
64.0193 448.1 5
65.0146 819.8 9
65.9986 433.2 4
67.0301 293.2 3
69.0208 55046.2 615
70.9836 452.5 5
83.9913 319.2 3
96.9992 578.2 6
97.0119 1480.5 16
98.036 464.8 5
104.0382 2264.9 25
105.046 1807.4 20
109.0046 1405.3 15
110.0073 491.8 5
124.0227 606.5 6
130.9744 556.4 6
133.0409 5415.5 60
//
