ACCESSION: MSBNK-Eawag-EQ366153
RECORD_TITLE: Ampicillin; LC-ESI-QFT; MS2; CE: 45; 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 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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$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$FOCUSED_ION: BASE_PEAK 348.1025
MS$FOCUSED_ION: PRECURSOR_M/Z 348.1024
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$SPLASH: splash10-00di-9010000000-49e1b1d48057cdbb094d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0036 C3N- 1 50.0036 -1.05
63.9625 O2S- 1 63.9624 0.49
71.9915 C2H2NS- 1 71.9913 2.59
72.9993 C2H3NS- 1 72.9992 2.07
74.0072 C2H4NS- 1 74.007 2.79
83.9914 C3H2NS- 1 83.9913 1.03
99.9864 C3H2NOS- 1 99.9863 1.52
134.0614 C8H8NO- 1 134.0611 1.59
146.0611 C9H8NO- 2 146.0611 -0.12
159.0569 C9H7N2O- 2 159.0564 3.29
164.0542 C9H10NS- 1 164.0539 1.74
171.0599 C7H11N2OS- 1 171.0598 0.89
173.0723 C10H9N2O- 2 173.072 1.35
180.0493 C9H10NOS- 1 180.0489 2.4
189.0494 C10H9N2S- 1 189.0492 1.25
207.0601 C10H11N2OS- 1 207.0598 1.65
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
50.0036 10824.1 3
63.9625 3094.7 1
71.9915 168313 54
72.9993 37052.1 12
74.0072 3072538.2 999
83.9914 83287.8 27
99.9864 42262.6 13
134.0614 49510.2 16
146.0611 3755.2 1
159.0569 12837.3 4
164.0542 8133.7 2
171.0599 13569.2 4
173.0723 149033 48
180.0493 3436.6 1
189.0494 16156.9 5
207.0601 657324.6 213
//
