ACCESSION: MSBNK-Eawag-EQ300805
RECORD_TITLE: Nicotine; LC-ESI-QFT; MS2; CE: 75; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$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 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$SPLASH: splash10-001i-1900000000-cb6f8cec40dd9ed35d00
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  70.0651 C4H8N+ 1 70.0651 -0.51
  78.0336 C5H4N+ 1 78.0338 -2.25
  79.0542 C6H7+ 1 79.0542 -0.84
  80.0494 C5H6N+ 1 80.0495 -0.82
  82.0651 C5H8N+ 1 82.0651 0.05
  84.0807 C5H10N+ 1 84.0808 -1.02
  89.0385 C7H5+ 1 89.0386 -0.97
  90.0463 C7H6+ 1 90.0464 -1.35
  91.0541 C7H7+ 1 91.0542 -1.94
  92.0494 C6H6N+ 1 92.0495 -1.15
  93.0571 C6H7N+ 1 93.0573 -2.69
  93.0697 C7H9+ 1 93.0699 -2.22
  94.065 C6H8N+ 1 94.0651 -1.12
  95.0491 C6H7O+ 1 95.0491 -0.64
  96.0443 C5H6NO+ 1 96.0444 -0.84
  103.0541 C8H7+ 1 103.0542 -1.13
  104.0494 C7H6N+ 1 104.0495 -1.02
  105.0698 C8H9+ 1 105.0699 -1.02
  106.065 C7H8N+ 1 106.0651 -1.09
  110.06 C6H8NO+ 1 110.06 -0.55
  115.0541 C9H7+ 1 115.0542 -0.93
  117.0571 C8H7N+ 1 117.0573 -1.29
  118.065 C8H8N+ 1 118.0651 -1.15
  119.0727 C8H9N+ 1 119.073 -1.69
  120.0806 C8H10N+ 1 120.0808 -1.13
  130.065 C9H8N+ 1 130.0651 -0.74
  131.0728 C9H9N+ 1 131.073 -1
  132.0806 C9H10N+ 1 132.0808 -1.41
  134.0962 C9H12N+ 1 134.0964 -1.31
  163.1227 C10H15N2+ 1 163.123 -1.62
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  70.0651 403515.3 2
  78.0336 148316.8 1
  79.0542 394458.5 2
  80.0494 15334775.1 111
  82.0651 649204.1 4
  84.0807 19341415.3 140
  89.0385 201223 1
  90.0463 385304 2
  91.0541 847311.1 6
  92.0494 2950792.3 21
  93.0571 639147.5 4
  93.0697 200798.7 1
  94.065 1080819.8 7
  95.0491 439558.5 3
  96.0443 768296.9 5
  103.0541 1034126 7
  104.0494 335408 2
  105.0698 1916542 13
  106.065 38578074.1 280
  110.06 897306.6 6
  115.0541 6114819.9 44
  117.0571 87838537.6 639
  118.065 1030790.9 7
  119.0727 148445.4 1
  120.0806 19734414 143
  130.065 137239755.2 999
  131.0728 2479117.2 18
  132.0806 74006235.6 538
  134.0962 174837.7 1
  163.1227 6943189 50
//