ACCESSION: MSBNK-Eawag-EQ01110306
RECORD_TITLE: 4-(Methylthio)benzaldehyde; LC-ESI-QFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-0a4i-3900000000-d364231958b0df27e426
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0386 C4H5+ 1 53.0386 0.63
  65.0386 C5H5+ 1 65.0386 -0.21
  66.0464 C5H6+ 1 66.0464 -0.52
  77.0386 C6H5+ 1 77.0386 0.24
  78.0464 C6H6+ 1 78.0464 0.09
  79.0542 C6H7+ 1 79.0542 -0.62
  91.0542 C7H7+ 1 91.0542 -0.25
  95.0491 C6H7O+ 1 95.0491 -0.11
  109.0106 C6H5S+ 1 109.0106 -0.1
  110.0185 C6H6S+ 1 110.0185 0.04
  111.0261 C6H7S+ 1 111.0263 -2.23
  124.034 C7H8S+ 1 124.0341 -1.24
  125.0418 C7H9S+ 1 125.0419 -1.04
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  53.0386 78053.6 21
  65.0386 321513.9 89
  66.0464 122715.1 34
  77.0386 93630.8 26
  78.0464 561071.3 156
  79.0542 87895.6 24
  91.0542 58369.1 16
  95.0491 409699 114
  109.0106 3578627.5 999
  110.0185 1276344.1 356
  111.0261 114240.5 31
  124.034 81166.4 22
  125.0418 93806.4 26
//