ACCESSION: MSBNK-Eawag-EQ01110309
RECORD_TITLE: 4-(Methylthio)benzaldehyde; LC-ESI-QFT; MS2; CE: 180%; 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 180 % (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$SPLASH: splash10-014i-9000000000-4c5f8f2cd9d8c07b144e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  44.9793 CHS+ 1 44.9793 -1.22
  50.0151 C4H2+ 1 50.0151 -0.35
  51.0229 C4H3+ 1 51.0229 -0.91
  52.0307 C4H4+ 1 52.0308 -0.93
  53.0386 C4H5+ 1 53.0386 0.48
  57.9872 C2H2S+ 1 57.9872 1.17
  65.0385 C5H5+ 1 65.0386 -0.91
  66.0464 C5H6+ 1 66.0464 -0.75
  68.9793 C3HS+ 1 68.9793 -1.28
  77.0385 C6H5+ 1 77.0386 -0.65
  78.0464 C6H6+ 1 78.0464 -0.59
  84.0028 C4H4S+ 1 84.0028 -0.15
  95.0491 C6H7O+ 1 95.0491 -0.91
  109.0106 C6H5S+ 1 109.0106 -0.66
  110.0184 C6H6S+ 1 110.0185 -0.93
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  44.9793 92456.2 107
  50.0151 65226 76
  51.0229 738911.2 861
  52.0307 128674.8 149
  53.0386 39419.5 45
  57.9872 39475.3 46
  65.0385 857076.8 999
  66.0464 816069.6 951
  68.9793 217775 253
  77.0385 151646.6 176
  78.0464 224770.5 261
  84.0028 57569.1 67
  95.0491 226820.9 264
  109.0106 221960.4 258
  110.0184 49287.5 57
//
