ACCESSION: MSBNK-Eawag-EQ329006
RECORD_TITLE: Meptazinol; LC-ESI-QFT; MS2; CE: 90; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$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$SPLASH: splash10-0a4i-3900000000-5bee97314182dc1e358f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0152 C4H2+ 1 50.0151 1.57
  53.0386 C4H5+ 1 53.0386 1.38
  55.0178 C3H3O+ 1 55.0178 -0.38
  55.0543 C4H7+ 1 55.0542 1.15
  58.0651 C3H8N+ 1 58.0651 0.07
  65.0385 C5H5+ 1 65.0386 -1.33
  67.0542 C5H7+ 1 67.0542 -0.84
  69.0698 C5H9+ 1 69.0699 -1.26
  70.065 C4H8N+ 1 70.0651 -1.08
  72.0807 C4H10N+ 1 72.0808 -1.19
  77.0385 C6H5+ 1 77.0386 -0.99
  79.0542 C6H7+ 1 79.0542 -0.72
  81.0334 C5H5O+ 1 81.0335 -1.5
  81.0698 C6H9+ 1 81.0699 -0.95
  82.0651 C5H8N+ 1 82.0651 -0.68
  83.0855 C6H11+ 1 83.0855 0.04
  84.0807 C5H10N+ 1 84.0808 -0.9
  86.0964 C5H12N+ 1 86.0964 -0.65
  91.0541 C7H7+ 1 91.0542 -0.95
  93.0698 C7H9+ 1 93.0699 -0.61
  95.0491 C6H7O+ 1 95.0491 -0.85
  95.0854 C7H11+ 1 95.0855 -0.91
  96.0807 C6H10N+ 1 96.0808 -0.89
  97.0886 C6H11N+ 1 97.0886 -0.11
  98.0964 C6H12N+ 1 98.0964 -0.06
  103.0542 C8H7+ 1 103.0542 -0.45
  104.0619 C8H8+ 1 104.0621 -1.17
  105.0447 C6H5N2+ 1 105.0447 -0.23
  105.0698 C8H9+ 1 105.0699 -0.35
  107.0491 C7H7O+ 1 107.0491 -0.67
  109.101 C8H13+ 1 109.1012 -1.44
  115.0542 C9H7+ 1 115.0542 -0.67
  116.0619 C9H8+ 1 116.0621 -1.31
  117.0697 C9H9+ 1 117.0699 -1.08
  119.0491 C8H7O+ 1 119.0491 -0.01
  119.0854 C9H11+ 1 119.0855 -0.73
  121.0647 C8H9O+ 1 121.0648 -0.92
  126.1277 C8H16N+ 1 126.1277 -0.6
  128.0619 C10H8+ 1 128.0621 -1.11
  129.0697 C10H9+ 1 129.0699 -1.45
  131.0491 C9H7O+ 1 131.0491 -0.31
  131.0855 C10H11+ 1 131.0855 -0.59
  132.0569 C9H8O+ 1 132.057 -0.73
  133.0647 C9H9O+ 1 133.0648 -0.76
  141.0697 C11H9+ 1 141.0699 -1.39
  143.0602 C9H7N2+ 1 143.0604 -1.15
  143.0854 C11H11+ 1 143.0855 -1.1
  144.0568 C10H8O+ 1 144.057 -1.43
  145.0647 C10H9O+ 1 145.0648 -0.49
  146.0726 C10H10O+ 1 146.0726 -0.45
  147.0803 C10H11O+ 1 147.0804 -0.76
  155.0602 C10H7N2+ 1 155.0604 -1
  159.0805 C11H11O+ 1 159.0804 0.37
  161.0959 C11H13O+ 1 161.0961 -0.88
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
  50.0152 867633.9 1
  53.0386 2409626.2 4
  55.0178 739733.5 1
  55.0543 1723692.4 2
  58.0651 6942557.5 11
  65.0385 4627654.5 7
  67.0542 31005064 53
  69.0698 2912399.2 5
  70.065 16517095 28
  72.0807 734976.8 1
  77.0385 26368422 45
  79.0542 93742272 161
  81.0334 3236563.8 5
  81.0698 6931863 11
  82.0651 953453.2 1
  83.0855 1380615.4 2
  84.0807 9753266 16
  86.0964 1835342.6 3
  91.0541 54089436 93
  93.0698 14545645 25
  95.0491 74214024 128
  95.0854 6606355.5 11
  96.0807 1963479.9 3
  97.0886 649275.5 1
  98.0964 3748798 6
  103.0542 27417642 47
  104.0619 1700145.4 2
  105.0447 32062432 55
  105.0698 95609936 164
  107.0491 579171712 999
  109.101 742299.6 1
  115.0542 8928531 15
  116.0619 1594693.4 2
  117.0697 7320813.5 12
  119.0491 4748942 8
  119.0854 10787441 18
  121.0647 25682356 44
  126.1277 3681717.8 6
  128.0619 8963775 15
  129.0697 2947478.5 5
  131.0491 12510872 21
  131.0855 3018574.2 5
  132.0569 26295292 45
  133.0647 64317076 110
  141.0697 1804835.5 3
  143.0602 592525.8 1
  143.0854 680530.4 1
  144.0568 897592.1 1
  145.0647 16769721 28
  146.0726 18445668 31
  147.0803 14268626 24
  155.0602 3317053 5
  159.0805 2507496.2 4
  161.0959 7697313 13
//