ACCESSION: MSBNK-Eawag-EQ01110305
RECORD_TITLE: 4-(Methylthio)benzaldehyde; LC-ESI-QFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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$SPLASH: splash10-0a4i-1900000000-ca11c2604600e5aab140
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0386 C4H5+ 1 53.0386 0.63
  65.0385 C5H5+ 1 65.0386 -1.62
  78.0464 C6H6+ 1 78.0464 -0.1
  79.0542 C6H7+ 1 79.0542 -0.62
  95.0491 C6H7O+ 1 95.0491 -0.27
  109.0106 C6H5S+ 1 109.0106 -0.59
  110.0184 C6H6S+ 1 110.0185 -0.24
  111.0263 C6H7S+ 1 111.0263 -0.03
  124.0339 C7H8S+ 1 124.0341 -1.92
  125.0418 C7H9S+ 1 125.0419 -0.79
  138.0131 C7H6OS+ 1 138.0134 -2.03
  153.0372 C8H9OS+ 1 153.0369 2.19
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  53.0386 57431.5 13
  65.0385 77358.8 17
  78.0464 437034.3 99
  79.0542 113054.5 25
  95.0491 304673.2 69
  109.0106 4406677.5 999
  110.0184 1108607.8 251
  111.0263 163799.8 37
  124.0339 65542.6 14
  125.0418 411194.8 93
  138.0131 45197.1 10
  153.0372 93657.2 21
//