ACCESSION: MSBNK-Eawag-EQ01110303
RECORD_TITLE: 4-(Methylthio)benzaldehyde; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M+H]+
DATE: 2024.06.14
AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2024
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 11103

CH$NAME: 4-(Methylthio)benzaldehyde
CH$NAME: 4-methylsulfanylbenzaldehyde
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₈H₈OS
CH$EXACT_MASS: 152.0295859
CH$SMILES: CSC1=CC=C(C=O)C=C1
CH$IUPAC: InChI=1S/C8H8OS/c1-10-8-4-2-7(6-9)3-5-8/h2-6H,1H3
CH$LINK: CAS 70-78-0
CH$LINK: PUBCHEM CID:76985
CH$LINK: INCHIKEY QRVYABWJVXXOTN-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 69432

AC$INSTRUMENT: Exploris 240 Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-177
AC$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 6.327 min

MS$FOCUSED_ION: BASE_PEAK 132.9581
MS$FOCUSED_ION: PRECURSOR_M/Z 153.0369
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 3.15.1.1

PK$SPLASH: splash10-0pdi-0900000000-e245605b1753d8542752
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  78.0464 C6H6+ 1 78.0464 0.39
  79.0542 C6H7+ 1 79.0542 0.05
  109.0106 C6H5S+ 1 109.0106 -0.45
  110.0184 C6H6S+ 1 110.0185 -0.24
  111.0261 C6H7S+ 1 111.0263 -1.47
  125.0419 C7H9S+ 1 125.0419 -0.49
  153.0368 C8H9OS+ 1 153.0369 -0.3
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  78.0464 82482.9 27
  79.0542 99924.3 32
  109.0106 3034966.5 999
  110.0184 249453.4 82
  111.0261 132425.5 43
  125.0419 2011773 662
  153.0368 2379708 783
//