MassBank Record: MSBNK-NaToxAq-NA002966
ACCESSION: MSBNK-NaToxAq-NA002966
RECORD_TITLE: Goitrin; LC-ESI-ITFT; MS2; CE: 45%; R=15000; [M+H]+
DATE: 2020.02.21
AUTHORS: Tobias Schulze, Martin Krauss, Helmholtz Centre for Environmental Research GmbH - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2020 by Helmholtz Centre for Environmental Research GmbH - UFZ, Leipzig, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 2335
CH$NAME: Goitrin
CH$NAME: CID 102419
CH$NAME: 5-ethenyl-4,5-dihydro-1,3-oxazole-2-thiol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C5H7NOS
CH$EXACT_MASS: 129.0248
CH$SMILES: C=CC1CNC(=S)O1
CH$IUPAC: InChI=1S/C5H7NOS/c1-2-4-3-6-5(8)7-4/h2,4H,1,3H2,(H,6,8)
CH$LINK: CAS
500-12-9
CH$LINK: CHEMSPIDER
2299106
CH$LINK: COMPTOX
DTXSID10274235
CH$LINK: INCHIKEY
UZQVYLOFLQICCT-UHFFFAOYSA-N
CH$LINK: PUBCHEM
CID:3034683
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$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 45% (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50x2.1 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5/0 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 1.192 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 143.0014
MS$FOCUSED_ION: PRECURSOR_M/Z 130.0321
MS$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$DATA_PROCESSING: WHOLE RMassBank 2.14.1
PK$SPLASH: splash10-00di-9000000000-672300a491515f623190
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
70.065 C4H8N+ 1 70.0651 -1.53
87.0261 C4H7S+ 1 87.0263 -2.36
96.0444 C5H6NO+ 1 96.0444 0.35
130.032 C5H8NOS+ 1 130.0321 -1.08
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
70.065 71413.2 999
87.0261 1544.3 21
96.0444 3179.1 44
130.032 7867.9 110
//