ACCESSION: MSBNK-Eawag-EQ333002
RECORD_TITLE: Tetrazepam; LC-ESI-QFT; MS2; CE: 30; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Otto J, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3330

CH$NAME: Tetrazepam
CH$NAME: 7-chloro-5-(cyclohexen-1-yl)-1-methyl-3H-1,4-benzodiazepin-2-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₆H₁₇ClN₂O
CH$EXACT_MASS: 288.10294
CH$SMILES: CN1C(=O)CN=C(C2=C1C=CC(=C2)Cl)C3=CCCCC3
CH$IUPAC: InChI=1S/C16H17ClN2O/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11/h5,7-9H,2-4,6,10H2,1H3
CH$LINK: KEGG D07277
CH$LINK: PUBCHEM CID:25215
CH$LINK: INCHIKEY IQWYAQCHYZHJOS-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 23551
CH$LINK: COMPTOX DTXSID00146058

AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
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 10.1 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 289.1101
MS$FOCUSED_ION: PRECURSOR_M/Z 289.1102
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE vendor picking in Proteowizard
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 1.9.6

PK$SPLASH: splash10-000i-0090000000-6fa6feb988c28cea9701
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  81.0698 C6H9+ 1 81.0699 -1.19
  95.0853 C7H11+ 1 95.0855 -2.17
  109.0647 C7H9O+ 1 109.0648 -0.75
  182.0366 C9H9ClNO+ 1 182.0367 -0.43
  197.1193 C14H15N+ 1 197.1199 -2.79
  225.102 C14H13N2O+ 1 225.1022 -0.97
  225.1384 C15H17N2+ 1 225.1386 -0.82
  226.1464 C15H18N2+ 1 226.1464 -0.22
  230.0725 C14H13ClN+ 1 230.0731 -2.62
  232.0887 C14H15ClN+ 1 232.0888 -0.19
  235.063 C12H12ClN2O+ 1 235.0633 -1.18
  253.1333 C16H17N2O+ 1 253.1335 -0.83
  254.1412 C16H18N2O+ 1 254.1414 -0.77
  261.0788 C14H14ClN2O+ 1 261.0789 -0.37
  261.1151 C15H18ClN2+ 1 261.1153 -0.74
  289.1098 C16H18ClN2O+ 1 289.1102 -1.27
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  81.0698 4246458 3
  95.0853 1865866.6 1
  109.0647 2919832.8 2
  182.0366 4417816 3
  197.1193 2258739.5 1
  225.102 3554533 2
  225.1384 8017942 6
  226.1464 3581790.2 2
  230.0725 1597115.6 1
  232.0887 12843544 9
  235.063 2964445.8 2
  253.1333 24712612 18
  254.1412 31725560 23
  261.0788 3857459.5 2
  261.1151 19575682 14
  289.1098 1330739840 999
//