ACCESSION: MSBNK-Eawag_Additional_Specs-ET290203
RECORD_TITLE: BEZ-M; LC-ESI-QFT; MS2; CE: 45%; 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 45 % (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: splash10-0079-2910000000-3583aa38dc8c9afbaeb4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0179 C3H3O+ 1 55.0178 0.4
55.054 C4H7+ 1 55.0542 -3.69
57.0699 C4H9+ 1 57.0699 0.03
59.0492 C3H7O+ 1 59.0491 0.7
67.0541 C5H7+ 1 67.0542 -1.4
69.0335 C4H5O+ 1 69.0335 0.1
69.0699 C5H9+ 1 69.0699 0.21
71.0854 C5H11+ 1 71.0855 -1.47
73.0648 C4H9O+ 1 73.0648 0.31
81.0699 C6H9+ 1 81.0699 0.46
85.0644 C5H9O+ 1 85.0648 -4.1
88.0755 C4H10NO+ 1 88.0757 -1.89
91.0542 C7H7+ 1 91.0542 -0.8
93.0698 C7H9+ 1 93.0699 -0.32
95.0493 C6H7O+ 2 95.0491 1.45
99.0445 C2H10ClNO+ 2 99.0445 -0.05
99.0802 C6H11O+ 1 99.0804 -2.54
101.0596 C5H9O2+ 1 101.0597 -0.89
103.0541 C8H7+ 1 103.0542 -0.76
105.0336 C7H5O+ 2 105.0335 0.99
105.0702 C8H9+ 1 105.0699 2.8
109.1012 C8H13+ 1 109.1012 0.06
111.0002 C6H4Cl+ 1 110.9996 4.95
113.0597 C6H9O2+ 2 113.0597 -0.43
119.0852 C9H11+ 1 119.0855 -2.36
121.0648 C8H9O+ 2 121.0648 0.27
123.1171 C9H15+ 1 123.1168 2.29
133.0654 C6H12ClN+ 2 133.0653 0.71
133.1009 C10H13+ 1 133.1012 -2.34
135.0809 C6H14ClN+ 2 135.0809 -0.25
135.1164 C10H15+ 1 135.1168 -3.49
137.0967 C6H16ClN+ 2 137.0966 0.81
138.9945 C7H4ClO+ 1 138.9945 0.22
141.0545 C7H9O3+ 2 141.0546 -0.82
149.06 C6H12ClNO+ 2 149.0602 -1.63
156.0216 C7H7ClNO+ 1 156.0211 3.24
161.0961 C11H13O+ 2 161.0961 -0.01
171.1169 C13H15+ 1 171.1168 0.46
175.1119 C12H15O+ 2 175.1117 0.66
182.0367 C9H9ClNO+ 2 182.0367 -0.27
189.0914 C9H16ClNO+ 2 189.0915 -0.28
196.1227 C9H21ClO2+ 1 196.1225 1.21
201.0551 C9H12ClNO2+ 2 201.0551 -0.24
203.0713 C9H14ClNO2+ 1 203.0708 2.88
204.1149 C10H19ClNO+ 2 204.115 -0.45
209.1296 C10H22ClO2+ 1 209.1303 -3.46
218.1299 C14H18O2+ 2 218.1301 -0.84
222.1254 C10H21ClNO2+ 2 222.1255 -0.66
235.064 C12H12ClN2O+ 1 235.0633 3.14
236.1413 C11H23ClNO2+ 2 236.1412 0.46
259.1337 C13H22ClNO2+ 2 259.1334 1.43
260.1422 C13H23ClNO2+ 2 260.1412 3.72
275.1744 C16H23N2O2+ 1 275.1754 -3.63
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
55.0179 18226 32
55.054 1976.1 3
57.0699 53593.3 96
59.0492 2671.5 4
67.0541 7376.4 13
69.0335 22722.2 40
69.0699 2752 4
71.0854 3530.8 6
73.0648 114234.7 205
81.0699 3414.1 6
85.0644 2661.7 4
88.0755 2363.7 4
91.0542 7767.5 13
93.0698 23015.5 41
95.0493 1886.1 3
99.0445 2038.4 3
99.0802 2142.4 3
101.0596 51278.8 92
103.0541 8345.5 15
105.0336 2044.9 3
105.0702 2686.6 4
109.1012 8856.2 15
111.0002 2370.5 4
113.0597 31424.7 56
119.0852 4660.7 8
121.0648 343287.6 618
123.1171 2845.4 5
133.0654 3170.3 5
133.1009 2733.4 4
135.0809 4063 7
135.1164 2457.8 4
137.0967 3193.1 5
138.9945 554567.2 999
141.0545 8080.9 14
149.06 4641.2 8
156.0216 2848.8 5
161.0961 38716.3 69
171.1169 2331.1 4
175.1119 2201.5 3
182.0367 2149.6 3
189.0914 2303.9 4
196.1227 1623.1 2
201.0551 1923.5 3
203.0713 2107.9 3
204.1149 41284.6 74
209.1296 2799.4 5
218.1299 11207.1 20
222.1254 75010.3 135
235.064 1973.1 3
236.1413 11034.6 19
259.1337 2230.3 4
260.1422 2823.8 5
275.1744 3532.2 6
//
