ACCESSION: MSBNK-LCSB-LU031004
RECORD_TITLE: Ingliforib; 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 310
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 9056
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9053
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Ingliforib
CH$NAME: 5-chloro-N-[(2S,3R)-4-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-1H-indole-2-carboxamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C23H24ClN3O5
CH$EXACT_MASS: 457.1404
CH$SMILES: O[C@H]([C@H](CC1=CC=CC=C1)NC(=O)C1=CC2=CC(Cl)=CC=C2N1)C(=O)N1C[C@H](O)[C@H](O)C1
CH$IUPAC: InChI=1S/C23H24ClN3O5/c24-15-6-7-16-14(9-15)10-18(25-16)22(31)26-17(8-13-4-2-1-3-5-13)21(30)23(32)27-11-19(28)20(29)12-27/h1-7,9-10,17,19-21,25,28-30H,8,11-12H2,(H,26,31)/t17-,19-,20+,21+/m0/s1
CH$LINK: CAS
186392-65-4
CH$LINK: KEGG
D04537
CH$LINK: PUBCHEM
CID:6451325
CH$LINK: INCHIKEY
GVDRRZOORHCTAN-MJUUVYJYSA-N
CH$LINK: CHEMSPIDER
4953797
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 17.405 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 458.1477
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 5599003.625
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: splash10-004i-0900000000-789284207a156f74bcee
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0179 C3H3O+ 2 55.0178 1.05
58.0288 C2H4NO+ 1 58.0287 0.27
58.0651 C3H8N+ 1 58.0651 0.06
65.0386 C5H5+ 1 65.0386 0.56
68.0494 C4H6N+ 1 68.0495 -0.59
69.0335 C4H5O+ 2 69.0335 -0.21
70.0651 C4H8N+ 1 70.0651 -0.43
79.0543 C6H7+ 1 79.0542 0.57
80.0494 C5H6N+ 1 80.0495 -0.65
81.0335 C5H5O+ 2 81.0335 0.07
84.0444 C4H6NO+ 2 84.0444 -0.17
86.0236 C3H4NO2+ 2 86.0237 -0.09
86.06 C4H8NO+ 2 86.06 -0.02
90.0339 C6H4N+ 1 90.0338 0.95
91.0542 C7H7+ 1 91.0542 0.18
93.0699 C7H9+ 1 93.0699 0.37
98.0599 C5H8NO+ 2 98.06 -1.25
98.9996 C5H4Cl+ 1 98.9996 0.19
102.0338 C7H4N+ 1 102.0338 -0.34
102.055 C4H8NO2+ 2 102.055 0.67
103.0542 C8H7+ 1 103.0542 0.05
104.0706 C4H10NO2+ 2 104.0706 -0.07
105.0699 C8H9+ 1 105.0699 0.56
108.0445 C6H6NO+ 2 108.0444 0.56
110.9996 C6H4Cl+ 1 110.9996 0.13
115.0543 C9H7+ 1 115.0542 0.3
116.0705 C5H10NO2+ 2 116.0706 -1.24
117.0573 C8H7N+ 1 117.0573 -0.12
117.0698 C9H9+ 1 117.0699 -0.27
119.0366 C7H5NO+ 2 119.0366 0.42
120.0808 C8H10N+ 1 120.0808 0.32
122.9996 C7H4Cl+ 1 122.9996 -0.32
126.0106 C6H5ClN+ 2 126.0105 0.52
129.0101 C6H6ClO+ 3 129.0102 -0.79
130.0401 C7H4N3+ 4 130.04 1.07
130.0499 C5H8NO3+ 2 130.0499 0.18
130.0652 C9H8N+ 1 130.0651 0.67
131.0727 C9H9N+ 1 131.073 -1.63
132.0808 C9H10N+ 1 132.0808 0.14
133.0523 C8H7NO+ 2 133.0522 0.34
133.0648 C9H9O+ 3 133.0648 -0.25
139.0057 C6H4ClN2+ 2 139.0058 -0.63
143.0492 C10H7O+ 3 143.0491 0.19
144.0655 C6H10NO3+ 2 144.0655 -0.16
145.0649 C10H9O+ 3 145.0648 0.76
146.0602 C9H8NO+ 2 146.06 1.01
148.0604 C5H10NO4+ 2 148.0604 -0.53
150.0105 C8H5ClN+ 3 150.0105 -0.18
150.0914 C9H12NO+ 3 150.0913 0.36
151.0186 C8H6ClN+ 3 151.0183 1.66
152.0261 C8H7ClN+ 3 152.0262 -0.43
158.0599 C10H8NO+ 3 158.06 -1.03
160.0757 C10H10NO+ 3 160.0757 0.36
162.0762 C6H12NO4+ 2 162.0761 0.47
164.9976 C8H4ClNO+ 2 164.9976 0.01
166.0055 C8H5ClNO+ 3 166.0054 0.67
168.0211 C8H7ClNO+ 3 168.0211 0.33
178.0054 C9H5ClNO+ 3 178.0054 -0.03
183.0082 C8H6ClNO2+ 4 183.0082 0.45
197.0239 C9H8ClNO2+ 5 197.0238 0.62
246.1119 C14H16NO3+ 5 246.1125 -2.12
PK$NUM_PEAK: 61
PK$PEAK: m/z int. rel.int.
55.0179 7994.6 1
58.0288 7933.3 1
58.0651 82537.6 16
65.0386 5444.6 1
68.0494 110732.1 22
69.0335 23251.1 4
70.0651 5019.3 1
79.0543 5587.1 1
80.0494 5817.2 1
81.0335 9371.9 1
84.0444 6004.2 1
86.0236 43628.6 8
86.06 210668.7 42
90.0339 51376.2 10
91.0542 298810.4 60
93.0699 20042.2 4
98.0599 6526.8 1
98.9996 53383.3 10
102.0338 5918.2 1
102.055 5096.4 1
103.0542 70414.8 14
104.0706 491554 98
105.0699 66316.4 13
108.0445 9875.6 1
110.9996 7028.4 1
115.0543 241299.6 48
116.0705 6881.8 1
117.0573 114184.9 22
117.0698 22972.5 4
119.0366 12710.4 2
120.0808 921717.5 185
122.9996 211652.6 42
126.0106 36772.6 7
129.0101 9888.2 1
130.0401 7977.7 1
130.0499 32633.4 6
130.0652 31961.5 6
131.0727 5788.9 1
132.0808 390721.4 78
133.0523 55483.5 11
133.0648 98332.5 19
139.0057 15829.6 3
143.0492 27919.4 5
144.0655 127004.2 25
145.0649 13719.6 2
146.0602 9993.9 2
148.0604 8478.1 1
150.0105 90952.7 18
150.0914 113508.4 22
151.0186 13928.7 2
152.0261 34233.9 6
158.0599 8095 1
160.0757 34106.9 6
162.0762 148233.1 29
164.9976 82225.3 16
166.0055 24784.7 4
168.0211 144805.1 29
178.0054 4972730 999
183.0082 75817.7 15
197.0239 12428.7 2
246.1119 6226.7 1
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