ACCESSION: MSBNK-Eawag-EQ01110308
RECORD_TITLE: 4-(Methylthio)benzaldehyde; LC-ESI-QFT; MS2; CE: 150%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal)
AC$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$SPLASH: splash10-014i-9100000000-224f1b30acd0e84548a6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  44.9793 CHS+ 1 44.9793 -0.72
  51.0229 C4H3+ 1 51.0229 -0.16
  52.0307 C4H4+ 1 52.0308 -0.2
  53.0386 C4H5+ 1 53.0386 -0.24
  65.0386 C5H5+ 1 65.0386 -0.33
  66.0464 C5H6+ 1 66.0464 -0.17
  68.9793 C3HS+ 1 68.9793 -0.51
  77.0385 C6H5+ 1 77.0386 -0.55
  78.0464 C6H6+ 1 78.0464 -0.1
  84.0029 C4H4S+ 1 84.0028 1.21
  91.0543 C7H7+ 1 91.0542 1.01
  95.0491 C6H7O+ 1 95.0491 -0.03
  109.0106 C6H5S+ 1 109.0106 -0.03
  110.0184 C6H6S+ 1 110.0185 -0.31
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  44.9793 63561.1 61
  51.0229 504991.1 485
  52.0307 83826.8 80
  53.0386 56678.5 54
  65.0386 1039311.7 999
  66.0464 970444.7 932
  68.9793 195493.5 187
  77.0385 210860.2 202
  78.0464 478968.5 460
  84.0029 93812.7 90
  91.0543 48934.5 47
  95.0491 343974.4 330
  109.0106 547387.4 526
  110.0184 268000.4 257
//