ACCESSION: MSBNK-CASMI_2016-SM878603
RECORD_TITLE: 2-Methylbenzothiazole; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8786

CH$NAME: 2-Methylbenzothiazole
CH$NAME: 2-methyl-1,3-benzothiazole
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₈H₇NS
CH$EXACT_MASS: 149.02992
CH$SMILES: CC1=NC2=CC=CC=C2S1
CH$IUPAC: InChI=1S/C8H7NS/c1-6-9-7-4-2-3-5-8(7)10-6/h2-5H,1H3
CH$LINK: CAS 120-75-2
CH$LINK: PUBCHEM CID:8446
CH$LINK: INCHIKEY DXYYSGDWQCSKKO-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 8138
CH$LINK: COMPTOX DTXSID8049208

AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.295 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 221.074
MS$FOCUSED_ION: PRECURSOR_M/Z 150.0372
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 2.3.1

PK$SPLASH: splash10-0udi-0900000000-15bfcf23c1f91eadcdcf
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  59.0493 C3H7O+ 1 59.0491 3.02
  65.0387 C5H5+ 1 65.0386 2.27
  92.0496 C6H6N+ 1 92.0495 1.08
  105.0336 C7H5O+ 1 105.0335 0.78
  107.0494 C7H7O+ 1 107.0491 2.2
  109.0108 C6H5S+ 1 109.0106 1.02
  110.0601 C6H8NO+ 1 110.06 0.17
  117.0573 C8H7N+ 1 117.0573 -0.35
  120.0445 C7H6NO+ 1 120.0444 0.63
  124.0217 C6H6NS+ 1 124.0215 1.61
  134.0061 C7H4NS+ 1 134.0059 1.7
  134.0599 C8H8NO+ 1 134.06 -1.19
  152.0167 C7H6NOS+ 1 152.0165 1.39
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  59.0493 11075.6 13
  65.0387 4865.6 5
  92.0496 14923.2 17
  105.0336 10521.1 12
  107.0494 3948.6 4
  109.0108 34223.3 40
  110.0601 38514.9 45
  117.0573 13767.5 16
  120.0445 136738 160
  124.0217 11388.1 13
  134.0061 3427.3 4
  134.0599 3300.9 3
  152.0167 849428.9 999
//