ACCESSION: MSBNK-Eawag-EA070105
RECORD_TITLE: Ritalinic acid; LC-ESI-ITFT; MS2; CE: 60%; R=7500; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, 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$LINK: CHEMSPIDER 78360
CH$LINK: COMPTOX DTXSID20864888

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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$SPLASH: splash10-001i-9000000000-95395a90021329c45c72
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0494 C3H6N+ 1 56.0495 -0.81
  70.0653 C4H8N+ 1 70.0651 2.06
  84.0809 C5H10N+ 1 84.0808 1.6
  91.0543 C7H7+ 1 91.0542 0.81
  129.07 C10H9+ 1 129.0699 1.27
  157.1013 C12H13+ 1 157.1012 0.53
  174.1279 C12H16N+ 1 174.1277 0.77
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  56.0494 45253.3 6
  70.0653 13912.5 2
  84.0809 6594192.8 999
  91.0543 39395 5
  129.07 44373.3 6
  157.1013 22623.6 3
  174.1279 409674.6 62
//