ACCESSION: MSBNK-Athens_Univ-AU169906
RECORD_TITLE: 4'-Methyl-alpha-pyrrolidinopropiophenone; LC-ESI-QTOF; MS2; CE: RAMP 18.7-28.0 eV; R=35000; [M+H]+
DATE: 2016.02.29
AUTHORS: Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1699
CH$NAME: 4'-Methyl-alpha-pyrrolidinopropiophenone
CH$NAME: 4-MePPP
CH$NAME: 1-(4-methylphenyl)-2-pyrrolidin-1-ylpropan-1-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C14H19NO
CH$EXACT_MASS: 217.1466642
CH$SMILES: Cc1ccc(cc1)C(=O)C(C)N2CCCC2
CH$IUPAC: InChI=1S/C14H19NO/c1-11-5-7-13(8-6-11)14(16)12(2)15-9-3-4-10-15/h5-8,12H,3-4,9-10H2,1-2H3
CH$LINK: CAS
1313393-58-6
CH$LINK: PUBCHEM
CID:6430745
CH$LINK: INCHIKEY
APSJUNFBAXIXLK-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
4936084
CH$LINK: COMPTOX
DTXSID80891438
AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY RAMP 18.7-28.0 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 4.899 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 218.1546
MS$FOCUSED_ION: PRECURSOR_M/Z 218.1539
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 1.99.10
PK$SPLASH: splash10-014j-6940000000-2c1acfe4d348e4c8ea53
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0533 C4H7+ 1 55.0542 -16.45
56.0484 C3H6N+ 1 56.0495 -19.05
70.0641 C4H8N+ 1 70.0651 -13.98
71.0683 C3[13]CH8N+ 1 71.069 -10.46
72.0798 C4H10N+ 1 72.0808 -13.9
84.0799 C5H10N+ 1 84.0808 -10.64
91.0536 C7H7+ 1 91.0542 -7.11
93.0694 C7H9+ 1 93.0699 -4.8
98.0964 C6H12N+ 1 98.0964 -0.44
99.0994 C5[13]CH12N+ 1 99.1003 -8.92
105.0698 C8H9+ 1 105.0699 -0.41
115.0531 C9H7+ 1 115.0542 -9.65
117.0693 C9H9+ 1 117.0699 -5.11
118.0729 C8[13]CH9+ 1 118.0738 -7.44
119.0856 C9H11+ 1 119.0855 0.74
120.0887 C8[13]CH11+ 1 120.0894 -6.37
121.0646 C8H9O+ 1 121.0648 -1.22
126.0911 C7H12NO+ 1 126.0913 -1.64
129.0692 C10H9+ 1 129.0699 -4.94
131.0853 C10H11+ 1 131.0855 -2.03
135.0803 C9H11O+ 1 135.0804 -0.98
147.08 C10H11O+ 1 147.0804 -2.99
148.0833 C9[13]CH11O+ 1 148.0843 -7.31
174.1269 C12H16N+ 1 174.1277 -4.95
184.1109 C13H14N+ 1 184.1121 -6.43
185.1192 C13H15N+ 1 185.1199 -4.05
198.1267 C14H16N+ 1 198.1277 -5.19
200.1424 C14H18N+ 1 200.1434 -4.72
203.1295 C13H17NO+ 1 203.1305 -5
216.1378 C14H18NO+ 1 216.1383 -2.35
218.1543 C14H20NO+ 1 218.1539 1.63
219.157 C13[13]CH20NO+ 1 219.1578 -3.64
220.1595 C12[13]C2H20NO+ 1 220.1612 -7.52
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
55.0533 6804 7
56.0484 10972 11
70.0641 146644 157
71.0683 5696 6
72.0798 120724 129
84.0799 80216 86
91.0536 49292 52
93.0694 12116 13
98.0964 866336 931
99.0994 39844 42
105.0698 7528 8
115.0531 10288 11
117.0693 49440 53
118.0729 4848 5
119.0856 929252 999
120.0887 68728 73
121.0646 5460 5
126.0911 7020 7
129.0692 36124 38
131.0853 10436 11
135.0803 4828 5
147.08 549624 590
148.0833 46720 50
174.1269 5656 6
184.1109 5828 6
185.1192 21156 22
198.1267 10172 10
200.1424 18432 19
203.1295 15700 16
216.1378 7136 7
218.1543 749220 805
219.157 139232 149
220.1595 11860 12
//
