MassBank Record: MSBNK-Waters-WA002955

Modafinil acid; LC-ESI-Q; MS; POS; 15 V

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ACCESSION: MSBNK-Waters-WA002955
RECORD_TITLE: Modafinil acid; LC-ESI-Q; MS; POS; 15 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2011.05.06)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC

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CH$NAME: Modafinil acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₅H₁₄O₃S
CH$EXACT_MASS: 274.06637
CH$SMILES: OC(=O)CS(=O)C(c(c2)cccc2)c(c1)cccc1
CH$IUPAC: InChI=1S/C15H14O3S/c16-14(17)11-19(18)15(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,15H,11H2,(H,16,17)
CH$LINK: CAS 63547-24-0
CH$LINK: INCHIKEY QARQPIWTMBRJFX-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID60979768

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AC$INSTRUMENT: ZQ, Waters
AC$INSTRUMENT_TYPE: LC-ESI-Q
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: RETENTION_TIME 14.200 min
AC$CHROMATOGRAPHY: COLUMN_NAME 2.1 mm id - 3. 5{mu}m XTerra C18MS
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 35 C
AC$CHROMATOGRAPHY: SAMPLING_CONE 15 V

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MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5

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PK$SPLASH: splash10-014i-0900000000-aa71cb5e2fbd4dc0b7c0
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  122 12 12
  167 999 999
  168 121 121
  275 31 31
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