ACCESSION: MSBNK-Eawag-EQ01110307
RECORD_TITLE: 4-(Methylthio)benzaldehyde; LC-ESI-QFT; MS2; CE: 120%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal)
AC$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$SPLASH: splash10-07xr-9600000000-a91433570bf4530077d2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  44.9793 CHS+ 1 44.9793 -1.31
  51.0229 C4H3+ 1 51.0229 -0.09
  53.0386 C4H5+ 1 53.0386 -0.38
  65.0386 C5H5+ 1 65.0386 -0.21
  66.0464 C5H6+ 1 66.0464 -0.28
  68.9793 C3HS+ 1 68.9793 -0.84
  77.0386 C6H5+ 1 77.0386 -0.16
  78.0464 C6H6+ 1 78.0464 -0.1
  84.0028 C4H4S+ 1 84.0028 -0.7
  91.0542 C7H7+ 1 91.0542 -0.75
  95.0491 C6H7O+ 1 95.0491 -0.11
  109.0106 C6H5S+ 1 109.0106 -0.17
  110.0185 C6H6S+ 1 110.0185 0.04
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  44.9793 43306.7 24
  51.0229 275350.6 154
  53.0386 92875.8 52
  65.0386 1132513.6 636
  66.0464 791879.2 444
  68.9793 130089.6 73
  77.0386 243157.3 136
  78.0464 786343.1 441
  84.0028 100704.4 56
  91.0542 101939.7 57
  95.0491 558212.8 313
  109.0106 1777939.1 999
  110.0185 1068863.6 600
//