ACCESSION: MSBNK-Eawag-EQ328004
RECORD_TITLE: Nornicotine; 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 3280
CH$NAME: Nornicotine
CH$NAME: 3-pyrrolidin-2-ylpyridine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C9H12N2
CH$EXACT_MASS: 148.10005
CH$SMILES: c1cc(cnc1)C2CCCN2
CH$IUPAC: InChI=1S/C9H12N2/c1-3-8(7-10-5-1)9-4-2-6-11-9/h1,3,5,7,9,11H,2,4,6H2
CH$LINK: CAS
5746-86-1
CH$LINK: KEGG
C06524
CH$LINK: PUBCHEM
CID:412
CH$LINK: INCHIKEY
MYKUKUCHPMASKF-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
21108497
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$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 1.0 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 149.1072
MS$FOCUSED_ION: PRECURSOR_M/Z 149.1073
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$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$SPLASH: splash10-001i-2900000000-b3d63962e4ee5a7567ff
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.0228 C4H3+ 1 51.0229 -3.07
53.0385 C4H5+ 1 53.0386 -1.82
56.0494 C3H6N+ 1 56.0495 -0.64
65.0386 C5H5+ 1 65.0386 0.05
70.0651 C4H8N+ 1 70.0651 -0.65
77.0382 C6H5+ 1 77.0386 -4.89
80.0494 C5H6N+ 1 80.0495 -0.94
91.0543 C7H7+ 1 91.0542 0.37
92.0494 C6H6N+ 1 92.0495 -0.6
93.0573 C6H7N+ 1 93.0573 -0.33
94.065 C6H8N+ 1 94.0651 -1.02
103.0543 C8H7+ 1 103.0542 0.42
104.0492 C7H6N+ 1 104.0495 -2.84
105.0699 C8H9+ 1 105.0699 0.03
106.0651 C7H8N+ 1 106.0651 -0.24
115.0542 C9H7+ 1 115.0542 -0.14
117.0573 C8H7N+ 1 117.0573 -0.35
118.065 C8H8N+ 1 118.0651 -0.64
119.0729 C8H9N+ 1 119.073 -0.17
120.0807 C8H10N+ 1 120.0808 -0.21
121.0761 C7H9N2+ 1 121.076 0.7
130.0651 C9H8N+ 1 130.0651 0.03
131.073 C9H9N+ 1 131.073 0.3
132.0807 C9H10N+ 1 132.0808 -0.42
149.1073 C9H13N2+ 1 149.1073 0.03
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
51.0228 122834.3 1
53.0385 253693.4 3
56.0494 146967.8 1
65.0386 109363.7 1
70.0651 15445977 191
77.0382 100315.6 1
80.0494 53005200 656
91.0543 363766.3 4
92.0494 1140197.9 14
93.0573 417678.3 5
94.065 327426.4 4
103.0543 141722.8 1
104.0492 118097 1
105.0699 1271127.1 15
106.0651 20525940 254
115.0542 4263312.5 52
117.0573 45296308 561
118.065 2856875.8 35
119.0729 1478147.9 18
120.0807 4208549.5 52
121.0761 131291.7 1
130.0651 80632048 999
131.073 1368914 16
132.0807 60407560 748
149.1073 17181630 212
//
