ACCESSION: MSBNK-Antwerp_Univ-METOX_P100701_F638
RECORD_TITLE: HOMOCYSTEINE THIOLACTONE; LC-ESI-QTOF; MS2; CE: 10eV; R=5000; [M+H]+
DATE: 2021.12.13
AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium
LICENSE: CC BY
COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium
COMMENT: CONFIDENCE Standard compound
COMMENT: INTERNAL_ID 1007

CH$NAME: HOMOCYSTEINE THIOLACTONE
CH$NAME: DL-Homocysteine thiolactone
CH$NAME: 3-aminothiolan-2-one
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₄H₇NOS
CH$EXACT_MASS: 117.0248
CH$SMILES: NC1CCSC1=O
CH$IUPAC: InChI=1S/C4H7NOS/c5-3-1-2-7-4(3)6/h3H,1-2,5H2
CH$LINK: CAS 10593-85-8
CH$LINK: PUBCHEM CID:107712
CH$LINK: INCHIKEY KIWQWJKWBHZMDT-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 96881

AC$INSTRUMENT: Agilent 6530 QTOF
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 5000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 41-999
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.216 min
AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile

MS$FOCUSED_ION: BASE_PEAK 118.0328
MS$FOCUSED_ION: PRECURSOR_M/Z 118.0321
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 1717101
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 3.4.0

PK$SPLASH: splash10-052f-9100000000-d331b6e192e0a2692461
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  44.0499 C2H6N+ 1 44.0495 8.65
  44.9799 CHS+ 1 44.9793 12.87
  46.9955 CH3S+ 1 46.995 9.91
  54.0341 C3H4N+ 1 54.0338 5.19
  56.0498 C3H6N+ 1 56.0495 5.57
  57.0571 C3H7N+ 1 57.0573 -3.34
  58.0656 C3H8N+ 1 58.0651 7.33
  71.9897 C2H2NS+ 1 71.9902 -6.95
  73.0105 C3H5S+ 1 73.0106 -2.38
  90.0367 C3H8NS+ 1 90.0372 -5.65
  100.0203 C4H6NS+ 1 100.0215 -12
  101.0046 C4H5OS+ 1 101.0056 -9.2
  118.0303 C4H8NOS+ 1 118.0321 -15.03
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  44.0499 9563.9 103
  44.9799 7385.4 80
  46.9955 15055.2 163
  54.0341 918.6 9
  56.0498 63059.5 684
  57.0571 502.3 5
  58.0656 1554.7 16
  71.9897 3884.3 42
  73.0105 9412.6 102
  90.0367 91970.9 999
  100.0203 16851.2 183
  101.0046 5325.5 57
  118.0303 10775.2 117
//