ACCESSION: MSBNK-Eawag_Additional_Specs-ET290206
RECORD_TITLE: BEZ-M; LC-ESI-QFT; MS2; CE: 90%; 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 90 % (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: splash10-000l-8900000000-66d398ec4f87b3d68838
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.0228 C4H3+ 1 51.0229 -2.8
53.002 C3HO+ 1 53.0022 -3.4
53.0386 C4H5+ 1 53.0386 -0.31
55.0178 C3H3O+ 1 55.0178 -0.57
55.0542 C4H7+ 1 55.0542 -0.99
57.0699 C4H9+ 1 57.0699 -0.03
59.0491 C3H7O+ 1 59.0491 -0.78
65.0385 C5H5+ 1 65.0386 -1.02
67.0541 C5H7+ 1 67.0542 -2.42
69.0334 C4H5O+ 1 69.0335 -1.34
73.0648 C4H9O+ 1 73.0648 0.1
75.0232 C6H3+ 1 75.0229 3.39
77.0384 C6H5+ 1 77.0386 -2.42
79.018 C5H3O+ 2 79.0178 2.04
79.054 C6H7+ 1 79.0542 -2.99
81.0334 C5H5O+ 1 81.0335 -1.51
81.0699 C6H9+ 1 81.0699 0.27
86.9997 C4H4Cl+ 1 86.9996 1.36
91.0542 C7H7+ 1 91.0542 0.2
93.0336 C6H5O+ 2 93.0335 1.33
93.0699 C7H9+ 1 93.0699 0.74
94.0412 C6H6O+ 1 94.0413 -1.49
95.0492 C6H7O+ 2 95.0491 0.49
97.101 C7H13+ 1 97.1012 -1.96
102.0461 C8H6+ 1 102.0464 -2.82
103.0543 C8H7+ 1 103.0542 0.35
105.0447 C6H5N2+ 1 105.0447 -0.2
105.0698 C8H9+ 1 105.0699 -0.76
107.0492 C7H7O+ 2 107.0491 0.1
110.9995 C6H4Cl+ 1 110.9996 -0.76
111.0439 C6H7O2+ 1 111.0441 -1.67
119.0489 C8H7O+ 1 119.0491 -1.9
121.0396 C6H5N2O+ 2 121.0396 0
121.0648 C8H9O+ 2 121.0648 -0.17
128.0619 C10H8+ 1 128.0621 -1.5
129.0102 C6H6ClO+ 1 129.0102 0.55
131.0487 C9H7O+ 1 131.0491 -3.07
138.9945 C7H4ClO+ 1 138.9945 -0.22
139.0058 C9HNO+ 1 139.0053 3.6
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
51.0228 12375.1 83
53.002 2570.9 17
53.0386 28270.8 191
55.0178 26487 179
55.0542 13096.3 88
57.0699 40005.2 270
59.0491 2778.7 18
65.0385 3689.6 24
67.0541 8035.1 54
69.0334 3250.6 21
73.0648 57130.5 386
75.0232 15828.3 107
77.0384 9169.5 62
79.018 2229.7 15
79.054 10622.1 71
81.0334 2554.2 17
81.0699 7829 52
86.9997 16140.9 109
91.0542 83339.9 563
93.0336 3640.4 24
93.0699 48008.8 324
94.0412 3077.3 20
95.0492 70273.5 475
97.101 2425.9 16
102.0461 2315.9 15
103.0543 81025.2 548
105.0447 34170 231
105.0698 10356.5 70
107.0492 2217.2 15
110.9995 13023.5 88
111.0439 3540.7 23
119.0489 1916.9 12
121.0396 3382.5 22
121.0648 56540.2 382
128.0619 7586.6 51
129.0102 48976.2 331
131.0487 2158.8 14
138.9945 90185.7 610
139.0058 147663.7 999
//
