ACCESSION: MSBNK-Eawag-EQ301404
RECORD_TITLE: Cefalexin; LC-ESI-QFT; MS2; CE: 60; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal)
AC$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-2900000000-b41f1605ca91158cea52
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
58.995 C2H3S+ 1 58.995 0.72
62.0059 CH4NS+ 1 62.0059 -0.75
65.0386 C5H5+ 1 65.0386 0.36
68.0495 C4H6N+ 1 68.0495 -0.23
69.0335 C4H5O+ 1 69.0335 -0.02
70.0287 C3H4NO+ 1 70.0287 -0.15
70.0651 C4H8N+ 1 70.0651 -0.22
72.9981 C2H3NS+ 1 72.9981 -0.02
74.0059 C2H4NS+ 1 74.0059 -0.36
79.0542 C6H7+ 1 79.0542 0.04
80.0494 C5H6N+ 1 80.0495 -0.44
82.0652 C5H8N+ 1 82.0651 0.54
85.0107 C4H5S+ 1 85.0106 0.73
86.0059 C3H4NS+ 1 86.0059 -0.08
90.0463 C7H6+ 1 90.0464 -0.68
91.0542 C7H7+ 1 91.0542 -0.18
94.0651 C6H8N+ 1 94.0651 -0.7
95.0491 C6H7O+ 1 95.0491 -0.64
95.0605 C5H7N2+ 1 95.0604 1.21
97.0284 C5H5O2+ 1 97.0284 -0.47
98.0601 C5H8NO+ 1 98.06 0.3
99.0263 C5H7S+ 1 99.0263 0.23
99.9852 C3H2NOS+ 1 99.9852 0.09
103.0542 C8H7+ 1 103.0542 -0.16
104.0494 C7H6N+ 1 104.0495 -0.92
105.0335 C7H5O+ 1 105.0335 -0.39
106.0651 C7H8N+ 1 106.0651 0.14
107.0603 C6H7N2+ 1 107.0604 -0.32
108.0446 C6H6NO+ 1 108.0444 1.48
109.076 C6H9N2+ 1 109.076 -0.41
112.0215 C5H6NS+ 1 112.0215 -0.06
114.0008 C4H4NOS+ 1 114.0008 -0.27
115.0541 C9H7+ 2 115.0542 -1.01
116.0527 C5H10NS+ 1 116.0528 -1.09
117.0573 C8H7N+ 1 117.0573 -0.09
118.0413 C8H6O+ 1 118.0413 -0.31
118.0651 C8H8N+ 1 118.0651 -0.47
119.0491 C8H7O+ 1 119.0491 -0.26
121.0105 C7H5S+ 1 121.0106 -0.89
123.0262 C7H7S+ 1 123.0263 -0.55
124.0213 C6H6NS+ 1 124.0215 -2.07
126.0372 C6H8NS+ 1 126.0372 0.03
126.055 C6H8NO2+ 1 126.055 0.52
128.0494 C9H6N+ 2 128.0495 -0.36
130.0653 C9H8N+ 1 130.0651 1.19
131.0492 C9H7O+ 1 131.0491 0.52
131.0728 C9H9N+ 2 131.073 -0.92
132.0444 C8H6NO+ 2 132.0444 0
132.0809 C9H10N+ 1 132.0808 0.64
133.0761 C8H9N2+ 1 133.076 0.34
134.06 C8H8NO+ 2 134.06 -0.08
135.0265 C8H7S+ 1 135.0263 1.35
137.042 C8H9S+ 1 137.0419 0.24
139.0326 C6H7N2S+ 1 139.0324 1.25
139.0507 C6H7N2O2+ 1 139.0502 3.5
140.0161 C6H6NOS+ 1 140.0165 -2.94
140.0343 C6H6NO3+ 1 140.0342 0.43
141.0479 C6H9N2S+ 1 141.0481 -1.25
146.0601 C9H8NO+ 2 146.06 0.48
147.0263 C9H7S+ 1 147.0263 0.02
150.0373 C8H8NS+ 1 150.0372 0.89
151.0209 C8H7OS+ 1 151.0212 -1.74
158.0271 C6H8NO2S+ 1 158.027 0.28
159.0679 C10H9NO+ 3 159.0679 0.34
160.0425 C6H10NO2S+ 1 160.0427 -0.91
162.0372 C9H8NS+ 1 162.0372 0.14
164.0528 C9H10NS+ 1 164.0528 -0.35
167.0274 C7H7N2OS+ 1 167.0274 0.06
170.0269 C7H8NO2S+ 1 170.027 -0.86
170.0965 C12H12N+ 3 170.0964 0.2
174.0375 C10H8NS+ 1 174.0372 1.57
174.055 C10H8NO2+ 2 174.055 0.09
178.0321 C9H8NOS+ 1 178.0321 -0.23
181.0889 C13H11N+ 2 181.0886 1.65
183.0915 C12H11N2+ 2 183.0917 -0.74
190.0319 C10H8NOS+ 1 190.0321 -1.16
191.0399 C10H9NOS+ 1 191.0399 -0.14
192.0482 C10H10NOS+ 1 192.0478 2.08
211.0868 C13H11N2O+ 2 211.0866 0.81
214.0686 C13H12NS+ 1 214.0685 0.48
218.0274 C11H8NO2S+ 1 218.027 1.53
229.0796 C13H13N2S+ 1 229.0794 1.11
229.0971 C13H13N2O2+ 1 229.0972 -0.02
PK$NUM_PEAK: 83
PK$PEAK: m/z int. rel.int.
58.995 255899.8 5
62.0059 50627.8 1
65.0386 68820.9 1
68.0495 18495713 398
69.0335 93955.5 2
70.0287 112142.4 2
70.0651 723245.4 15
72.9981 1414464.6 30
74.0059 1802744 38
79.0542 5396163.4 116
80.0494 59592.5 1
82.0652 428374.9 9
85.0107 83411.7 1
86.0059 1697539 36
90.0463 116566.7 2
91.0542 6103287.1 131
94.0651 101996.6 2
95.0491 112242 2
95.0605 84152.9 1
97.0284 182013.9 3
98.0601 61537.8 1
99.0263 86252.6 1
99.9852 56690.1 1
103.0542 590543.2 12
104.0494 65784.1 1
105.0335 66148.7 1
106.0651 46333636.6 999
107.0603 88284.3 1
108.0446 100854.3 2
109.076 67707.3 1
112.0215 2615813.1 56
114.0008 8251777.9 177
115.0541 217215.5 4
116.0527 170340.1 3
117.0573 1879098.1 40
118.0413 3582448.3 77
118.0651 16324577.3 351
119.0491 2066720.7 44
121.0105 918127.5 19
123.0262 1192013.5 25
124.0213 70324.1 1
126.0372 355645.2 7
126.055 70800.8 1
128.0494 111535.5 2
130.0653 859473.2 18
131.0492 193315.2 4
131.0728 70953.7 1
132.0444 69542.2 1
132.0809 191444.8 4
133.0761 204136.4 4
134.06 475326.1 10
135.0265 253392.9 5
137.042 470626.9 10
139.0326 356873.4 7
139.0507 47192.9 1
140.0161 58547.3 1
140.0343 236924.7 5
141.0479 351068.2 7
146.0601 4461795.1 96
147.0263 1489066.5 32
150.0373 1152360.3 24
151.0209 51371 1
158.0271 27407182.2 590
159.0679 242225.8 5
160.0425 60209.4 1
162.0372 1439284.4 31
164.0528 2057209.9 44
167.0274 55280.1 1
170.0269 61848.7 1
170.0965 72273.4 1
174.0375 632755.2 13
174.055 4992387.6 107
178.0321 312150.9 6
181.0889 76805.8 1
183.0915 49360.4 1
190.0319 228335.9 4
191.0399 292351.4 6
192.0482 386554.1 8
211.0868 81496.3 1
214.0686 94129.2 2
218.0274 73876.1 1
229.0796 91130.9 1
229.0971 105387.3 2
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