ACCESSION: MSBNK-Eawag-EQ301402
RECORD_TITLE: Cefalexin; LC-ESI-QFT; MS2; CE: 30; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3014
CH$NAME: Cefalexin
CH$NAME: 7-[(2-amino-1-oxo-2-phenylethyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C16H17N3O4S
CH$EXACT_MASS: 347.09398
CH$SMILES: CC1=C(N2C(C(C2=O)NC(=O)C(C3=CC=CC=C3)N)SC1)C(=O)O
CH$IUPAC: InChI=1S/C16H17N3O4S/c1-8-7-24-15-11(14(21)19(15)12(8)16(22)23)18-13(20)10(17)9-5-3-2-4-6-9/h2-6,10-11,15H,7,17H2,1H3,(H,18,20)(H,22,23)
CH$LINK: CAS
105879-42-3
CH$LINK: PUBCHEM
CID:5251862
CH$LINK: INCHIKEY
ZAIPMKNFIOOWCQ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
2565
CH$LINK: COMPTOX
DTXSID20274382
AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific
AC$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 4.4 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 348.1015
MS$FOCUSED_ION: PRECURSOR_M/Z 348.1013
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
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: splash10-0a4i-0900000000-875de492397175972006
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
68.0494 C4H6N+ 1 68.0495 -0.38
70.0651 C4H8N+ 1 70.0651 -0.37
72.998 C2H3NS+ 1 72.9981 -0.98
74.0059 C2H4NS+ 1 74.0059 0.05
79.0542 C6H7+ 1 79.0542 0.17
82.0651 C5H8N+ 1 82.0651 -0.19
91.0542 C7H7+ 1 91.0542 -0.51
106.0651 C7H8N+ 1 106.0651 0.04
109.0759 C6H9N2+ 1 109.076 -1.05
112.0215 C5H6NS+ 1 112.0215 -0.42
114.0008 C4H4NOS+ 1 114.0008 -0.36
114.055 C5H8NO2+ 1 114.055 0.04
117.0571 C8H7N+ 2 117.0573 -2.06
118.0412 C8H6O+ 2 118.0413 -1.15
118.0651 C8H8N+ 2 118.0651 -0.56
119.0491 C8H7O+ 1 119.0491 -0.43
123.0264 C7H7S+ 1 123.0263 0.99
126.0372 C6H8NS+ 1 126.0372 0.34
126.0549 C6H8NO2+ 1 126.055 -0.2
128.0496 C9H6N+ 2 128.0495 0.74
132.081 C9H10N+ 1 132.0808 1.7
133.076 C8H9N2+ 1 133.076 -0.11
134.06 C8H8NO+ 2 134.06 -0.6
139.0325 C6H7N2S+ 1 139.0324 0.18
140.0342 C6H6NO3+ 1 140.0342 0.15
141.0484 C6H9N2S+ 1 141.0481 2.02
142.0559 C6H10N2S+ 1 142.0559 -0.22
146.06 C9H8NO+ 2 146.06 -0.21
147.0265 C9H7S+ 1 147.0263 1.17
150.0372 C8H8NS+ 1 150.0372 0.22
158.0271 C6H8NO2S+ 1 158.027 0.15
160.0426 C6H10NO2S+ 1 160.0427 -0.35
161.071 C9H9N2O+ 2 161.0709 0.25
162.0371 C9H8NS+ 1 162.0372 -0.72
164.0528 C9H10NS+ 1 164.0528 -0.47
167.0273 C7H7N2OS+ 1 167.0274 -0.42
170.0272 C7H8NO2S+ 1 170.027 0.97
173.0712 C10H9N2O+ 2 173.0709 1.56
174.055 C10H8NO2+ 2 174.055 0.09
178.0322 C9H8NOS+ 1 178.0321 0.27
185.0378 C7H9N2O2S+ 2 185.0379 -0.57
186.0457 C7H10N2O2S+ 2 186.0457 0
187.0538 C7H11N2O2S+ 2 187.0536 1.42
190.0321 C10H8NOS+ 1 190.0321 0.05
190.0977 C10H12N3O+ 2 190.0975 0.96
191.04 C10H9NOS+ 1 191.0399 0.18
191.0815 C10H11N2O2+ 1 191.0815 0.24
192.0477 C10H10NOS+ 1 192.0478 -0.11
207.0587 C10H11N2OS+ 1 207.0587 0.05
214.0686 C13H12NS+ 1 214.0685 0.34
218.0271 C11H8NO2S+ 1 218.027 0.29
229.08 C13H13N2S+ 1 229.0794 2.72
229.0977 C13H13N2O2+ 1 229.0972 2.21
231.0948 C13H15N2S+ 1 231.095 -1.15
242.0636 C14H12NOS+ 1 242.0634 0.7
242.1291 C14H16N3O+ 2 242.1288 1.37
257.0745 C14H13N2OS+ 1 257.0743 0.54
257.0919 C14H13N2O3+ 1 257.0921 -0.62
259.0905 C14H15N2OS+ 1 259.09 2.16
274.1008 C14H16N3OS+ 1 274.1009 -0.22
286.0533 C15H12NO3S+ 1 286.0532 0.17
286.1193 C15H16N3O3+ 1 286.1186 2.38
287.0851 C15H15N2O2S+ 1 287.0849 0.64
303.0799 C15H15N2O3S+ 1 303.0798 0.5
PK$NUM_PEAK: 64
PK$PEAK: m/z int. rel.int.
68.0494 4465299.9 67
70.0651 440424.6 6
72.998 450945.7 6
74.0059 350036.1 5
79.0542 613803.2 9
82.0651 213206.5 3
91.0542 1849449.2 28
106.0651 40441174.2 614
109.0759 73591.8 1
112.0215 546454.3 8
114.0008 5274400.5 80
114.055 686278.6 10
117.0571 106243.9 1
118.0412 357530 5
118.0651 2931093.4 44
119.0491 1034733.5 15
123.0264 81851.1 1
126.0372 329838.2 5
126.0549 582874.5 8
128.0496 69994.4 1
132.081 100728 1
133.076 498724.5 7
134.06 489335.7 7
139.0325 75361.4 1
140.0342 2320516.7 35
141.0484 247745.3 3
142.0559 109992.5 1
146.06 1898709.6 28
147.0265 240942.2 3
150.0372 526209.8 7
158.0271 65783700.9 999
160.0426 849755.5 12
161.071 613031.1 9
162.0371 916353 13
164.0528 2849939.2 43
167.0273 346404.3 5
170.0272 67567.5 1
173.0712 206146.8 3
174.055 37807735.6 574
178.0322 1318495.8 20
185.0378 627198.2 9
186.0457 2280091.4 34
187.0538 316051.6 4
190.0321 941336 14
190.0977 228906.9 3
191.04 1727154.9 26
191.0815 107450 1
192.0477 8248496.2 125
207.0587 542020.6 8
214.0686 348410.2 5
218.0271 298173.4 4
229.08 98020.8 1
229.0977 100354.2 1
231.0948 116936.9 1
242.0636 475969.6 7
242.1291 258741.3 3
257.0745 633493.2 9
257.0919 337333 5
259.0905 97922.8 1
274.1008 93423.4 1
286.0533 427658.1 6
286.1193 77743 1
287.0851 250569.1 3
303.0799 115108.7 1
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