ACCESSION: MSBNK-Eawag-EQ300806
RECORD_TITLE: Nicotine; LC-ESI-QFT; MS2; CE: 90; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$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 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$SPLASH: splash10-00lr-1900000000-1443b1cf22d2de281898
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  70.0651 C4H8N+ 1 70.0651 -0.08
  77.0384 C6H5+ 1 77.0386 -2.55
  78.0337 C5H4N+ 1 78.0338 -0.97
  79.0542 C6H7+ 1 79.0542 -0.21
  80.0494 C5H6N+ 1 80.0495 -0.82
  82.065 C5H8N+ 1 82.0651 -1.53
  84.0807 C5H10N+ 1 84.0808 -0.78
  89.0384 C7H5+ 1 89.0386 -1.42
  90.0463 C7H6+ 1 90.0464 -0.91
  91.0541 C7H7+ 1 91.0542 -1.5
  92.0494 C6H6N+ 1 92.0495 -1.04
  93.0572 C6H7N+ 1 93.0573 -1.51
  93.0698 C7H9+ 1 93.0699 -1.04
  94.065 C6H8N+ 1 94.0651 -1.23
  95.049 C6H7O+ 1 95.0491 -1.28
  96.0443 C5H6NO+ 1 96.0444 -0.94
  103.0541 C8H7+ 1 103.0542 -0.84
  104.0494 C7H6N+ 1 104.0495 -0.73
  105.0447 C6H5N2+ 1 105.0447 0.15
  105.0697 C8H9+ 1 105.0699 -1.21
  106.065 C7H8N+ 1 106.0651 -1
  110.06 C6H8NO+ 1 110.06 -0.82
  115.0541 C9H7+ 1 115.0542 -0.93
  116.0493 C8H6N+ 1 116.0495 -1.43
  117.0572 C8H7N+ 1 117.0573 -1.12
  118.065 C8H8N+ 1 118.0651 -1.23
  119.0726 C8H9N+ 1 119.073 -2.53
  120.0806 C8H10N+ 1 120.0808 -1.13
  129.0573 C9H7N+ 1 129.0573 -0.24
  130.0651 C9H8N+ 1 130.0651 -0.58
  131.0728 C9H9N+ 1 131.073 -1.07
  132.0806 C9H10N+ 1 132.0808 -1.33
  134.0964 C9H12N+ 1 134.0964 -0.27
  163.1225 C10H15N2+ 1 163.123 -2.6
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  70.0651 483603.7 3
  77.0384 550901.9 4
  78.0337 464788.7 3
  79.0542 1799986.3 13
  80.0494 15370090.2 115
  82.065 1206992.4 9
  84.0807 17461599.6 131
  89.0384 640094.9 4
  90.0463 1014553.3 7
  91.0541 1923255.6 14
  92.0494 5925087.3 44
  93.0572 1419007.5 10
  93.0698 550607.5 4
  94.065 952986.6 7
  95.049 1406911 10
  96.0443 2337574 17
  103.0541 3803715.7 28
  104.0494 392369.8 2
  105.0447 405478.9 3
  105.0697 2802743.7 21
  106.065 33381602.6 250
  110.06 1465187.4 11
  115.0541 7684500.3 57
  116.0493 205046.7 1
  117.0572 129115384.2 970
  118.065 1772923.8 13
  119.0726 147598.6 1
  120.0806 16528479.4 124
  129.0573 175888.3 1
  130.0651 132897769.7 999
  131.0728 3438007.1 25
  132.0806 33697333.7 253
  134.0964 155435.7 1
  163.1225 1172042.1 8
//