ACCESSION: MSBNK-Eawag-EQ301401
RECORD_TITLE: Cefalexin; LC-ESI-QFT; MS2; CE: 15; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 (nominal)
AC$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$FOCUSED_ION: BASE_PEAK 348.1015
MS$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-0900000000-58ebec7321424d32ed3b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
68.0493 C4H6N+ 1 68.0495 -3.32
70.0651 C4H8N+ 1 70.0651 0.06
79.0542 C6H7+ 1 79.0542 -0.21
91.0542 C7H7+ 1 91.0542 -0.4
106.0651 C7H8N+ 1 106.0651 0.14
112.0213 C5H6NS+ 1 112.0215 -1.84
114.0007 C4H4NOS+ 1 114.0008 -0.8
114.0549 C5H8NO2+ 1 114.055 -0.22
118.065 C8H8N+ 2 118.0651 -1.15
126.0374 C6H8NS+ 1 126.0372 1.45
126.055 C6H8NO2+ 1 126.055 0.67
133.076 C8H9N2+ 1 133.076 -0.11
140.0342 C6H6NO3+ 1 140.0342 0.08
146.0601 C9H8NO+ 2 146.06 0.2
158.0271 C6H8NO2S+ 1 158.027 0.28
160.0427 C6H10NO2S+ 1 160.0427 -0.04
161.071 C9H9N2O+ 2 161.0709 0.07
162.0372 C9H8NS+ 1 162.0372 0.02
164.0528 C9H10NS+ 1 164.0528 -0.59
174.055 C10H8NO2+ 2 174.055 0.2
178.0323 C9H8NOS+ 1 178.0321 0.84
185.0377 C7H9N2O2S+ 2 185.0379 -0.95
186.0459 C7H10N2O2S+ 2 186.0457 0.54
190.0321 C10H8NOS+ 1 190.0321 -0.27
190.0975 C10H12N3O+ 2 190.0975 0.22
191.0399 C10H9NOS+ 1 191.0399 0.02
191.0815 C10H11N2O2+ 1 191.0815 0.24
192.0478 C10H10NOS+ 1 192.0478 -0.06
207.0588 C10H11N2OS+ 1 207.0587 0.77
218.0267 C11H8NO2S+ 1 218.027 -1.31
231.0949 C13H15N2S+ 1 231.095 -0.85
242.0636 C14H12NOS+ 1 242.0634 0.82
242.1288 C14H16N3O+ 1 242.1288 0.13
257.0744 C14H13N2OS+ 1 257.0743 0.27
257.0919 C14H13N2O3+ 1 257.0921 -0.66
259.0901 C14H15N2OS+ 1 259.09 0.69
286.0534 C15H12NO3S+ 1 286.0532 0.45
286.1186 C15H16N3O3+ 1 286.1186 0.04
303.0798 C15H15N2O3S+ 1 303.0798 0.13
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
68.0493 646363 8
70.0651 235255.6 3
79.0542 107306.5 1
91.0542 222140.5 3
106.0651 18053454.2 250
112.0213 75421.3 1
114.0007 417412.3 5
114.0549 293111.4 4
118.065 300418.2 4
126.0374 85384.3 1
126.055 100610.7 1
133.076 79874.4 1
140.0342 1018284.5 14
146.0601 267756.6 3
158.0271 72056772.7 999
160.0427 1318016.3 18
161.071 1035275.2 14
162.0372 149231.9 2
164.0528 319398.8 4
174.055 43169737.9 598
178.0323 501250.7 6
185.0377 455888 6
186.0459 1273962 17
190.0321 236699.7 3
190.0975 354075.7 4
191.0399 396287.8 5
191.0815 3650716.7 50
192.0478 8806357.3 122
207.0588 888021.9 12
218.0267 380836.3 5
231.0949 75817.2 1
242.0636 706719.6 9
242.1288 222383.8 3
257.0744 181639.1 2
257.0919 318537.7 4
259.0901 637538.7 8
286.0534 692501.8 9
286.1186 643127.5 8
303.0798 1210839 16
320.1067 1051032.218 14
//
