ACCESSION: MSBNK-Eawag-EQ366101
RECORD_TITLE: Ampicillin; LC-ESI-QFT; MS2; CE: 15; R=35000; [M+H]+
DATE: 2015.08.25
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 3661
CH$NAME: Ampicillin
CH$NAME: 2-amino-1-methyl-5-propylideneimidazol-4-one
CH$NAME: 6-[(2-azaniumyl-2-phenylacetyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C16H19N3O4S
CH$EXACT_MASS: 349.10963
CH$SMILES: CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)N)C(=O)O)C
CH$IUPAC: InChI=1S/C16H19N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23)
CH$LINK: CAS
69-53-4
CH$LINK: PUBCHEM
CID:2174
CH$LINK: INCHIKEY
AVKUERGKIZMTKX-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
2089
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 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 4.7 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 350.1165
MS$FOCUSED_ION: PRECURSOR_M/Z 350.1169
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$SPLASH: splash10-0pb9-0904000000-86c10d9c66a7ac84e6c1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
70.0651 C4H8N+ 1 70.0651 0.06
79.0543 C6H7+ 1 79.0542 1.05
91.0543 C7H7+ 1 91.0542 0.59
96.0444 C5H6NO+ 1 96.0444 0.41
106.0652 C7H8N+ 1 106.0651 0.51
114.0006 C4H4NOS+ 1 114.0008 -2.03
114.0372 C5H8NS+ 1 114.0372 -0.23
116.0704 C5H10NO2+ 1 116.0706 -1.42
142.0501 C6H8NO3+ 1 142.0499 1.55
146.06 C9H8NO+ 2 146.06 0.07
160.0428 C6H10NO2S+ 1 160.0427 0.84
163.0868 C9H11N2O+ 1 163.0866 1.17
164.0529 C9H10NS+ 1 164.0528 0.26
174.0551 C10H8NO2+ 2 174.055 1.01
187.0535 C7H11N2O2S+ 2 187.0536 -0.29
188.0614 C7H12N2O2S+ 2 188.0614 0
191.0816 C10H11N2O2+ 1 191.0815 0.55
192.0479 C10H10NOS+ 1 192.0478 0.62
193.0609 C9H9N2O3+ 1 193.0608 0.47
200.1077 C7H20O4S+ 2 200.1077 0.19
211.0715 C9H11N2O4+ 1 211.0713 0.93
215.0485 C8H11N2O3S+ 3 215.0485 0.05
218.0272 C11H8NO2S+ 1 218.027 0.8
259.0906 C14H15N2OS+ 1 259.09 2.39
261.1056 C14H17N2OS+ 1 261.1056 -0.04
277.1007 C14H17N2O2S+ 1 277.1005 0.74
287.085 C15H15N2O2S+ 1 287.0849 0.47
289.1006 C15H17N2O2S+ 1 289.1005 0.4
305.0957 C15H17N2O3S+ 1 305.0954 0.75
315.0795 C16H15N2O3S+ 1 315.0798 -1.08
333.0906 C16H17N2O4S+ 1 333.0904 0.65
350.1171 C16H20N3O4S+ 1 350.1169 0.7
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
70.0651 485470.9 15
79.0543 52865.7 1
91.0543 61735.9 1
96.0444 61967 1
106.0652 31136036 999
114.0006 96483.6 3
114.0372 51408.1 1
116.0704 95225.7 3
142.0501 146500.1 4
146.06 58043.8 1
160.0428 13792944 442
163.0868 74494.4 2
164.0529 397981.1 12
174.0551 11176030 358
187.0535 55689.6 1
188.0614 118060.7 3
191.0816 2411474 77
192.0479 10755756 345
193.0609 143926.2 4
200.1077 97957.8 3
211.0715 1371335 43
215.0485 167055.4 5
218.0272 531099.4 17
259.0906 60836.2 1
261.1056 264251.2 8
277.1007 52741.2 1
287.085 157631.6 5
289.1006 406318.1 13
305.0957 1240038.4 39
315.0795 147689.4 4
333.0906 3122293 100
350.1171 28994586 930
//
