ACCESSION: MSBNK-LCSB-LU109605
RECORD_TITLE: Piperine; LC-ESI-QFT; MS2; CE: 75; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1096
COMMENT: DATASET 20200303_ENTACT_RP_MIX499
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 9228
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9227
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Piperine
CH$NAME: (2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C17H19NO3
CH$EXACT_MASS: 285.1365
CH$SMILES: O=C(\C=C\C=C\C1=CC=C2OCOC2=C1)N1CCCCC1
CH$IUPAC: InChI=1S/C17H19NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2-3,6-9,12H,1,4-5,10-11,13H2/b6-2+,7-3+
CH$LINK: CAS
94-62-2
CH$LINK: CHEBI
28821
CH$LINK: KEGG
C03882
CH$LINK: PUBCHEM
CID:638024
CH$LINK: INCHIKEY
MXXWOMGUGJBKIW-YPCIICBESA-N
CH$LINK: CHEMSPIDER
553590
AC$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
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 17.758 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 286.1438
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 35712712.5
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.99.2
PK$SPLASH: splash10-014i-1900000000-f0bbee58251c685930a9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.023 C4H3+ 1 51.0229 1.75
53.0022 C3HO+ 1 53.0022 0.49
53.0386 C4H5+ 1 53.0386 0.9
55.0178 C3H3O+ 1 55.0178 0.08
55.0542 C4H7+ 1 55.0542 -0.55
56.0495 C3H6N+ 1 56.0495 1.23
65.0384 C5H5+ 1 65.0386 -2.02
67.0542 C5H7+ 1 67.0542 -0.14
69.0698 C5H9+ 1 69.0699 -0.44
70.0287 C3H4NO+ 1 70.0287 -0.31
70.0651 C4H8N+ 1 70.0651 -0.65
77.0385 C6H5+ 1 77.0386 -1.24
79.0178 C5H3O+ 1 79.0178 -0.2
79.0542 C6H7+ 1 79.0542 -0.21
80.0494 C5H6N+ 1 80.0495 -1.13
81.0573 C5H7N+ 1 81.0573 0.28
84.0808 C5H10N+ 1 84.0808 0.28
86.0964 C5H12N+ 1 86.0964 -0.03
89.0386 C7H5+ 1 89.0386 -0.28
91.0543 C7H7+ 1 91.0542 0.26
94.0651 C6H8N+ 1 94.0651 0.18
95.0491 C6H7O+ 1 95.0491 -0.06
103.0542 C8H7+ 1 103.0542 0.2
105.0335 C7H5O+ 1 105.0335 0.36
107.0494 C7H7O+ 1 107.0491 2.35
109.0523 C6H7NO+ 1 109.0522 0.95
112.0758 C6H10NO+ 1 112.0757 0.98
114.0464 C9H6+ 1 114.0464 -0.01
115.0542 C9H7+ 1 115.0542 -0.03
117.0334 C8H5O+ 1 117.0335 -0.52
117.0698 C9H9+ 1 117.0699 -0.27
122.0964 C8H12N+ 1 122.0964 -0.43
127.054 C10H7+ 1 127.0542 -1.45
129.0697 C10H9+ 1 129.0699 -1.61
131.0492 C9H7O+ 1 131.0491 0.74
133.0648 C9H9O+ 1 133.0648 0.09
134.0964 C9H12N+ 1 134.0964 -0.27
135.044 C8H7O2+ 1 135.0441 -0.14
136.0758 C8H10NO+ 1 136.0757 0.97
142.0775 C11H10+ 1 142.0777 -1.07
143.0492 C10H7O+ 1 143.0491 0.3
145.0647 C10H9O+ 1 145.0648 -0.29
147.0439 C9H7O2+ 1 147.0441 -1.22
150.0915 C9H12NO+ 1 150.0913 1.37
151.0992 C9H13NO+ 1 151.0992 0.48
157.065 C11H9O+ 1 157.0648 1.15
157.1012 C12H13+ 1 157.1012 0.22
159.0441 C10H7O2+ 1 159.0441 0.28
161.0596 C10H9O2+ 1 161.0597 -0.63
171.0441 C11H7O2+ 1 171.0441 0.02
172.0518 C11H8O2+ 1 172.0519 -0.76
173.0597 C11H9O2+ 1 173.0597 0.23
175.0757 C11H11O2+ 1 175.0754 1.84
189.055 C11H9O3+ 2 189.0546 1.76
201.0546 C12H9O3+ 2 201.0546 0.02
PK$NUM_PEAK: 55
PK$PEAK: m/z int. rel.int.
51.023 14811.7 1
53.0022 101141.7 6
53.0386 61191.2 4
55.0178 77489.5 5
55.0542 16339.6 1
56.0495 26512.5 1
65.0384 28632.4 1
67.0542 82780.1 5
69.0698 1267975.5 85
70.0287 24525.1 1
70.0651 57188.4 3
77.0385 135207.4 9
79.0178 34940.9 2
79.0542 477417.8 32
80.0494 52151.8 3
81.0573 147118 9
84.0808 302402.6 20
86.0964 244952.4 16
89.0386 62092.2 4
91.0543 100158.7 6
94.0651 35982.9 2
95.0491 305069.2 20
103.0542 519295.9 35
105.0335 231902.8 15
107.0494 23595 1
109.0523 26164 1
112.0758 157055.4 10
114.0464 26155.5 1
115.0542 14780828 999
117.0334 58756.8 3
117.0698 372909.6 25
122.0964 123319.2 8
127.054 81166.8 5
129.0697 29306 1
131.0492 96163.9 6
133.0648 22947.4 1
134.0964 83496.4 5
135.044 3858017.2 260
136.0758 21721.1 1
142.0775 15978.9 1
143.0492 5155474.5 348
145.0647 182185.4 12
147.0439 19242.4 1
150.0915 88596.4 5
151.0992 197784.8 13
157.065 22822.4 1
157.1012 18345.9 1
159.0441 822029.7 55
161.0596 97097.8 6
171.0441 1924776.8 130
172.0518 32142.9 2
173.0597 412576.4 27
175.0757 20709.2 1
189.055 18192.2 1
201.0546 1158979 78
//
