ACCESSION: MSBNK-Eawag-EQ329005
RECORD_TITLE: Meptazinol; LC-ESI-QFT; MS2; CE: 75; 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 3290

CH$NAME: Meptazinol
CH$NAME: 3-(3-ethyl-1-methylazepan-3-yl)phenol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₅H₂₃NO
CH$EXACT_MASS: 233.17796
CH$SMILES: CCC1(CCCCN(C1)C)C2=CC(=CC=C2)O
CH$IUPAC: InChI=1S/C15H23NO/c1-3-15(9-4-5-10-16(2)12-15)13-7-6-8-14(17)11-13/h6-8,11,17H,3-5,9-10,12H2,1-2H3
CH$LINK: CAS 54340-58-8
CH$LINK: KEGG D08182
CH$LINK: PUBCHEM CID:41049
CH$LINK: INCHIKEY JLICHNCFTLFZJN-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 37469
CH$LINK: COMPTOX DTXSID6048543

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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$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 4.9 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 234.1853
MS$FOCUSED_ION: PRECURSOR_M/Z 234.1852
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$SPLASH: splash10-0a4i-2900000000-78ca29f251cbfe79f6b3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0386 C4H5+ 1 53.0386 -0.31
  58.0652 C3H8N+ 1 58.0651 0.42
  65.0385 C5H5+ 1 65.0386 -0.87
  67.0542 C5H7+ 1 67.0542 -0.4
  69.0699 C5H9+ 1 69.0699 -0.24
  70.0651 C4H8N+ 1 70.0651 -0.65
  72.0807 C4H10N+ 1 72.0808 -0.36
  77.0384 C6H5+ 1 77.0386 -1.64
  79.0542 C6H7+ 1 79.0542 -0.46
  81.0699 C6H9+ 1 81.0699 -0.08
  83.0855 C6H11+ 1 83.0855 -0.56
  84.0808 C5H10N+ 1 84.0808 -0.19
  86.0964 C5H12N+ 1 86.0964 -0.53
  91.0542 C7H7+ 1 91.0542 -0.51
  93.0698 C7H9+ 1 93.0699 -0.39
  95.0491 C6H7O+ 1 95.0491 -0.43
  95.0855 C7H11+ 1 95.0855 -0.49
  96.0808 C6H10N+ 1 96.0808 0.67
  98.0965 C6H12N+ 1 98.0964 0.25
  103.0542 C8H7+ 1 103.0542 -0.16
  105.0448 C6H5N2+ 1 105.0447 0.81
  105.0699 C8H9+ 1 105.0699 -0.06
  107.0491 C7H7O+ 1 107.0491 -0.2
  109.1011 C8H13+ 1 109.1012 -0.98
  111.1041 C7H13N+ 1 111.1043 -1.36
  115.0542 C9H7+ 1 115.0542 0.12
  117.0698 C9H9+ 1 117.0699 -0.57
  119.0491 C8H7O+ 1 119.0491 -0.35
  119.0854 C9H11+ 1 119.0855 -0.64
  121.0647 C8H9O+ 1 121.0648 -0.59
  126.1277 C8H16N+ 1 126.1277 -0.6
  128.0619 C10H8+ 1 128.0621 -0.87
  129.0696 C10H9+ 1 129.0699 -1.76
  131.049 C9H7O+ 1 131.0491 -0.85
  131.0855 C10H11+ 1 131.0855 -0.28
  132.057 C9H8O+ 1 132.057 -0.05
  133.0647 C9H9O+ 1 133.0648 -0.39
  133.1012 C10H13+ 1 133.1012 0.02
  135.0804 C9H11O+ 1 135.0804 -0.53
  143.0855 C11H11+ 1 143.0855 -0.26
  144.0568 C10H8O+ 1 144.057 -1.02
  145.0649 C10H9O+ 1 145.0648 0.4
  146.0726 C10H10O+ 1 146.0726 -0.18
  147.0804 C10H11O+ 1 147.0804 -0.35
  159.0804 C11H11O+ 1 159.0804 -0.45
  160.0881 C11H12O+ 1 160.0883 -0.91
  161.096 C11H13O+ 1 161.0961 -0.51
  175.1114 C12H15O+ 1 175.1117 -2.01
  234.1851 C15H24NO+ 1 234.1852 -0.6
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
  53.0386 1467927.2 1
  58.0652 9231696 11
  65.0385 2596574.2 3
  67.0542 39946548 49
  69.0699 6391423 7
  70.0651 21273822 26
  72.0807 1803357.9 2
  77.0384 11414880 14
  79.0542 57085172 70
  81.0699 10214277 12
  83.0855 7340347.5 9
  84.0808 15878973 19
  86.0964 6712999 8
  91.0542 42551988 52
  93.0698 15375035 19
  95.0491 33297184 41
  95.0855 16636146 20
  96.0808 1825435.8 2
  98.0965 3906721 4
  103.0542 14604840 18
  105.0448 14662106 18
  105.0699 73615696 90
  107.0491 808327488 999
  109.1011 5936575.5 7
  111.1041 967864.1 1
  115.0542 4651834.5 5
  117.0698 4979943.5 6
  119.0491 5721468 7
  119.0854 16174615 19
  121.0647 58983620 72
  126.1277 10571773 13
  128.0619 7564577 9
  129.0696 3138676.8 3
  131.049 5781132 7
  131.0855 3173051.5 3
  132.057 21462386 26
  133.0647 129670304 160
  133.1012 9021988 11
  135.0804 4497683 5
  143.0855 1911216.5 2
  144.0568 857110.8 1
  145.0649 10619134 13
  146.0726 24900462 30
  147.0804 55376076 68
  159.0804 4082972.5 5
  160.0881 958512.1 1
  161.096 39671092 49
  175.1114 866983.8 1
  234.1851 6485482.5 8
//