ACCESSION: MSBNK-LCSB-LU109604
RECORD_TITLE: Piperine; LC-ESI-QFT; MS2; CE: 60; 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 9245
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9240
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 60
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$FOCUSED_ION: PRECURSOR_INTENSITY 37952551
MS$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$SPLASH: splash10-0gbl-1910000000-3b05b84121f22756dd89
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.0229 C4H3+ 1 51.0229 0.18
53.0022 C3HO+ 1 53.0022 -0.45
53.0386 C4H5+ 1 53.0386 1.12
53.9974 C2NO+ 1 53.9974 -1.22
55.0178 C3H3O+ 1 55.0178 -0.4
55.0542 C4H7+ 1 55.0542 -0.55
56.0495 C3H6N+ 1 56.0495 0.82
63.0229 C5H3+ 1 63.0229 -1.1
65.0384 C5H5+ 1 65.0386 -2.26
67.0542 C5H7+ 1 67.0542 -0.59
69.0698 C5H9+ 1 69.0699 -0.99
70.0287 C3H4NO+ 1 70.0287 -1.07
70.0651 C4H8N+ 1 70.0651 0.12
75.0229 C6H3+ 1 75.0229 -0.77
77.0385 C6H5+ 1 77.0386 -1.15
79.0178 C5H3O+ 1 79.0178 -0.87
79.0542 C6H7+ 1 79.0542 -0.69
81.0573 C5H7N+ 1 81.0573 -0.56
82.0651 C5H8N+ 1 82.0651 0.03
83.0489 C5H7O+ 1 83.0491 -2.89
84.0808 C5H10N+ 1 84.0808 -0.27
86.0964 C5H12N+ 1 86.0964 -0.65
89.0385 C7H5+ 1 89.0386 -0.71
91.0543 C7H7+ 1 91.0542 0.76
93.07 C7H9+ 1 93.0699 1.69
94.0651 C6H8N+ 1 94.0651 -0.72
95.0491 C6H7O+ 1 95.0491 -0.86
98.0965 C6H12N+ 1 98.0964 1.15
103.0542 C8H7+ 1 103.0542 -0.32
105.0334 C7H5O+ 1 105.0335 -0.88
107.049 C7H7O+ 1 107.0491 -1.64
109.052 C6H7NO+ 1 109.0522 -1.64
112.0757 C6H10NO+ 1 112.0757 -0.17
114.0462 C9H6+ 1 114.0464 -1.75
114.0914 C6H12NO+ 1 114.0913 0.25
115.0542 C9H7+ 1 115.0542 -0.49
117.0698 C9H9+ 1 117.0699 -0.73
122.0602 C7H8NO+ 1 122.06 1.14
122.0963 C8H12N+ 1 122.0964 -0.99
127.054 C10H7+ 1 127.0542 -1.51
129.0697 C10H9+ 1 129.0699 -1.5
131.0491 C9H7O+ 1 131.0491 -0.08
133.0649 C9H9O+ 1 133.0648 0.66
134.0964 C9H12N+ 1 134.0964 -0.16
135.044 C8H7O2+ 1 135.0441 -0.7
136.0755 C8H10NO+ 1 136.0757 -1.72
143.0491 C10H7O+ 1 143.0491 -0.34
145.0647 C10H9O+ 1 145.0648 -0.71
149.0594 C9H9O2+ 1 149.0597 -2.29
150.0914 C9H12NO+ 1 150.0913 0.36
151.0991 C9H13NO+ 1 151.0992 -0.33
155.049 C11H7O+ 1 155.0491 -0.75
157.0647 C11H9O+ 1 157.0648 -0.31
157.101 C12H13+ 1 157.1012 -1.43
159.044 C10H7O2+ 1 159.0441 -0.3
161.0595 C10H9O2+ 1 161.0597 -1.11
171.044 C11H7O2+ 1 171.0441 -0.52
172.0513 C11H8O2+ 1 172.0519 -3.42
173.0596 C11H9O2+ 1 173.0597 -0.38
175.0753 C11H11O2+ 1 175.0754 -0.52
185.0593 C12H9O2+ 1 185.0597 -2.21
185.0963 C13H13O+ 1 185.0961 1.29
189.0546 C11H9O3+ 2 189.0546 -0.02
201.0545 C12H9O3+ 2 201.0546 -0.43
203.0704 C12H11O3+ 2 203.0703 0.52
218.1174 C13H16NO2+ 1 218.1176 -0.51
258.1486 C16H20NO2+ 1 258.1489 -0.97
286.144 C17H20NO3+ 1 286.1438 0.98
PK$NUM_PEAK: 68
PK$PEAK: m/z int. rel.int.
51.0229 10810 1
53.0022 69624.3 7
53.0386 10462.8 1
53.9974 9155 1
55.0178 75895.2 8
55.0542 9463.6 1
56.0495 23331.8 2
63.0229 14040 1
65.0384 13235 1
67.0542 68250.5 7
69.0698 2058164.1 235
70.0287 27909.4 3
70.0651 77634.1 8
75.0229 10762.7 1
77.0385 28164 3
79.0178 13752.8 1
79.0542 197807.5 22
81.0573 82209.3 9
82.0651 10134 1
83.0489 11354.8 1
84.0808 532386.7 60
86.0964 417907.6 47
89.0385 12882.6 1
91.0543 36686.8 4
93.07 12013.7 1
94.0651 12349.4 1
95.0491 90000.8 10
98.0965 14071.9 1
103.0542 229218.1 26
105.0334 64973.2 7
107.049 9667.3 1
109.052 32545.2 3
112.0757 583030.2 66
114.0462 12706.6 1
114.0914 12045.1 1
115.0542 8724252 999
117.0698 412073.5 47
122.0602 9897 1
122.0963 84143.5 9
127.054 30257.9 3
129.0697 28297.7 3
131.0491 97094.9 11
133.0649 19890.1 2
134.0964 94973.7 10
135.044 5965717 683
136.0755 18073.9 2
143.0491 6443234.5 737
145.0647 213667.3 24
149.0594 11670 1
150.0914 111447.1 12
151.0991 478738.5 54
155.049 9897.9 1
157.0647 25542.2 2
157.101 38300.2 4
159.044 1284563.1 147
161.0595 157398.5 18
171.044 3967605.2 454
172.0513 16610.2 1
173.0596 1247596.1 142
175.0753 54505 6
185.0593 12430.5 1
185.0963 56897.4 6
189.0546 65300.1 7
201.0545 6598848 755
203.0704 16436.4 1
218.1174 29081.8 3
258.1486 10190.9 1
286.144 10257.9 1
//
