MassBank Record: EA070107



 Ritalinic acid; LC-ESI-ITFT; MS2; CE: 90%; R=7500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA070107
RECORD_TITLE: Ritalinic acid; LC-ESI-ITFT; MS2; CE: 90%; R=7500; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs MDepartment of Environmental Chemistry, Eawag, Schymanski EDepartment of Environmental Chemistry, Eawag, Singer HDepartment of Environmental Chemistry, Eawag, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 701

CH$NAME: Ritalinic acid CH$NAME: 2-phenyl-2-(2-piperidinyl)acetic acid CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C13H17NO2 CH$EXACT_MASS: 219.1259 CH$SMILES: c(ccc1C(C(=O)O)C(NCC2)CC2)cc1 CH$IUPAC: InChI=1S/C13H17NO2/c15-13(16)12(10-6-2-1-3-7-10)11-8-4-5-9-14-11/h1-3,6-7,11-12,14H,4-5,8-9H2,(H,15,16) CH$LINK: CAS 19395-41-6 CH$LINK: PUBCHEM CID:86863 CH$LINK: INCHIKEY INGSNVSERUZOAK-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 78360
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$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 90 % (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 7500 AC$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 220.1341 MS$FOCUSED_ION: PRECURSOR_M/Z 220.1332 MS$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 1.3.1
PK$SPLASH: splash10-001i-9000000000-73161376dc9cb328306e PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 56.0495 C3H6N+ 1 56.0495 0.26 67.0543 C5H7+ 1 67.0542 0.65 70.0653 C4H8N+ 1 70.0651 1.77 79.0542 C6H7+ 1 79.0542 -0.46 82.0652 C5H8N+ 1 82.0651 0.3 84.0809 C5H10N+ 1 84.0808 1.72 91.0542 C7H7+ 1 91.0542 0.26 96.0806 C6H10N+ 1 96.0808 -2.35 115.0544 C9H7+ 1 115.0542 1.59 117.0701 C9H9+ 1 117.0699 2.33 128.0619 C10H8+ 1 128.0621 -0.79 129.0697 C10H9+ 1 129.0699 -0.98 146.0964 C10H12N+ 1 146.0964 -0.38 174.1279 C12H16N+ 1 174.1277 1.11 PK$NUM_PEAK: 14 PK$PEAK: m/z int. rel.int. 56.0495 111688.1 22 67.0543 23885.8 4 70.0653 26825.1 5 79.0542 24083.6 4 82.0652 19125.7 3 84.0809 4862567.6 999 91.0542 200440.3 41 96.0806 12238.8 2 115.0544 44013.3 9 117.0701 18984.4 3 128.0619 14947.2 3 129.0697 119664.9 24 146.0964 33930.5 6 174.1279 110056.4 22 //