ACCESSION: MSBNK-Eawag_Additional_Specs-ET290208
RECORD_TITLE: BEZ-M; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M+H]+
DATE: 2016.12.08
AUTHORS: Michael Stravs, Francesco Pomati, Juliane Hollender
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Michael Stravs @ Eawag
COMMENT: CONFIDENCE Probable structure via diagnostic evidence, tentative identification (Level 2b)
COMMENT: ALGAE_TP_ID 2902
CH$NAME: BEZ-M
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C20H22ClNO4
CH$EXACT_MASS: 375.1237
CH$SMILES: CC(C(OC)=O)(OC1=CC=C(CCNC(C2=CC=C(Cl)C=C2)=O)C=C1)C
CH$IUPAC: InChI=1S/C20H22ClNO4/c1-20(2,19(24)25-3)26-17-10-4-14(5-11-17)12-13-22-18(23)15-6-8-16(21)9-7-15/h4-11H,12-13H2,1-3H3,(H,22,23)
CH$LINK: INCHIKEY
KDYYGGKDZBRIIX-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
27524758
CH$LINK: PUBCHEM
CID:125389450
AC$INSTRUMENT: Q-Exactive + 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 150 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Atlantis T3 3um, 3.0x150mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 87/13 at 0 min, 87/13 at 5 min, 5/95 at 20 min, 5/95 at 29 min, 87/13 at 29.5 min, 87/13 at 35 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 22.957 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B MeOH with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 292.1212
MS$FOCUSED_ION: PRECURSOR_M/Z 376.131
MS$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$DATA_PROCESSING: WHOLE RMassBank 1.99.11
PK$SPLASH: splash10-0fb9-9100000000-11e13263e823c19d5fc1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.015 C4H2+ 1 50.0151 -1.31
51.0229 C4H3+ 1 51.0229 0.12
53.0021 C3HO+ 1 53.0022 -1.45
53.0386 C4H5+ 1 53.0386 -0.09
55.0178 C3H3O+ 1 55.0178 -1.19
55.054 C4H7+ 1 55.0542 -3.21
57.0699 C4H9+ 1 57.0699 -0.3
65.0386 C5H5+ 1 65.0386 0.74
67.054 C5H7+ 1 67.0542 -2.88
73.0648 C4H9O+ 1 73.0648 0.52
74.0151 C6H2+ 1 74.0151 -0.05
75.0229 C6H3+ 1 75.0229 -0.17
76.0306 C6H4+ 1 76.0308 -1.5
77.0385 C6H5+ 1 77.0386 -0.44
79.0543 C6H7+ 1 79.0542 0.58
81.0333 C5H5O+ 1 81.0335 -1.88
84.984 C4H2Cl+ 1 84.984 0.16
86.9998 C4H4Cl+ 1 86.9996 2.06
91.0543 C7H7+ 1 91.0542 0.37
94.0411 C6H6O+ 1 94.0413 -2.14
95.0491 C6H7O+ 1 95.0491 0.01
102.0465 C8H6+ 1 102.0464 1.21
103.0541 C8H7+ 1 103.0542 -0.84
105.0447 C6H5N2+ 1 105.0447 -0.71
110.9994 C6H4Cl+ 1 110.9996 -2.13
115.0543 C9H7+ 1 115.0542 1
128.062 C10H8+ 1 128.0621 -0.19
129.0102 C6H6ClO+ 1 129.0102 0.19
139.006 C6H4ClN2+ 1 139.0058 1.96
141.0704 C11H9+ 1 141.0699 3.52
152.0621 C12H8+ 1 152.0621 0.27
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
50.015 16963.3 136
51.0229 56876.3 457
53.0021 11069.5 89
53.0386 36217.9 291
55.0178 8275.5 66
55.054 7478.2 60
57.0699 3769.8 30
65.0386 24064.4 193
67.054 3170.8 25
73.0648 3564.7 28
74.0151 28314.6 227
75.0229 124141.6 999
76.0306 3823.5 30
77.0385 29609.7 238
79.0543 2904.9 23
81.0333 3066.4 24
84.984 9908.8 79
86.9998 2577.9 20
91.0543 46519 374
94.0411 4401.7 35
95.0491 67402.2 542
102.0465 3230.8 25
103.0541 8523.7 68
105.0447 39395.5 317
110.9994 10582 85
115.0543 3745.4 30
128.062 3052.9 24
129.0102 12319.9 99
139.006 22788.3 183
141.0704 2091.8 16
152.0621 2200.7 17
//
