ACCESSION: MSBNK-Eawag-EQ300804
RECORD_TITLE: Nicotine; LC-ESI-QFT; MS2; CE: 60; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck B, 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 3008

CH$NAME: Nicotine
CH$NAME: 3-[(2S)-1-methylpyrrolidin-2-yl]pyridine
CH$NAME: 3-[(2S)-1-methyl-2-pyrrolidinyl]pyridine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₀H₁₄N₂
CH$EXACT_MASS: 162.11570
CH$SMILES: n1cc(ccc1)[C@H]2N(C)CCC2
CH$IUPAC: InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1
CH$LINK: CAS 54-11-5
CH$LINK: CHEBI 17688
CH$LINK: HMDB HMDB01934
CH$LINK: KEGG C00745
CH$LINK: PUBCHEM CID:89594
CH$LINK: INCHIKEY SNICXCGAKADSCV-JTQLQIEISA-N
CH$LINK: CHEMSPIDER 80863
CH$LINK: COMPTOX DTXSID1020930

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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal)
AC$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 0.9 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 163.1229
MS$FOCUSED_ION: PRECURSOR_M/Z 163.123
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
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$SPLASH: splash10-001i-0900000000-93a3dae1577f4f2dda53
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  70.065 C4H8N+ 1 70.0651 -1.08
  78.0334 C5H4N+ 1 78.0338 -4.94
  80.0494 C5H6N+ 1 80.0495 -0.94
  82.065 C5H8N+ 1 82.0651 -2.02
  84.0807 C5H10N+ 1 84.0808 -1.02
  91.0541 C7H7+ 1 91.0542 -1.5
  92.0494 C6H6N+ 1 92.0495 -0.93
  93.0571 C6H7N+ 1 93.0573 -2.37
  94.065 C6H8N+ 1 94.0651 -1.23
  103.054 C8H7+ 1 103.0542 -1.91
  105.0698 C8H9+ 1 105.0699 -0.92
  106.065 C7H8N+ 1 106.0651 -1.37
  110.0598 C6H8NO+ 1 110.06 -1.91
  115.0541 C9H7+ 1 115.0542 -1.1
  117.0571 C8H7N+ 1 117.0573 -1.37
  118.0649 C8H8N+ 1 118.0651 -1.74
  119.0726 C8H9N+ 1 119.073 -3.37
  120.0806 C8H10N+ 1 120.0808 -1.13
  130.065 C9H8N+ 1 130.0651 -0.81
  131.073 C9H9N+ 1 131.073 0.38
  132.0806 C9H10N+ 1 132.0808 -1.33
  134.0962 C9H12N+ 1 134.0964 -1.76
  146.0961 C10H12N+ 1 146.0964 -2.16
  163.1227 C10H15N2+ 1 163.123 -1.62
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  70.065 454569.9 3
  78.0334 160392.5 1
  80.0494 14365987.5 115
  82.065 352108.2 2
  84.0807 21553065.2 172
  91.0541 243012.2 1
  92.0494 1173136.6 9
  93.0571 190301.4 1
  94.065 1842197.3 14
  103.054 194746.7 1
  105.0698 991130.4 7
  106.065 43816128.6 351
  110.0598 348436.9 2
  115.0541 3367681.5 27
  117.0571 43503063 349
  118.0649 392125 3
  119.0726 230767.3 1
  120.0806 21877380.1 175
  130.065 116905175 937
  131.073 880898.8 7
  132.0806 124509966.1 999
  134.0962 389380.4 3
  146.0961 136376.5 1
  163.1227 38578752.8 309
//