ACCESSION: MSBNK-Eawag-EQ371604
RECORD_TITLE: 2-Naphthoxyacetic acid; LC-ESI-QFT; MS2; CE: 60; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag and Thomaidis N, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3716
CH$NAME: 2-Naphthoxyacetic acid
CH$NAME: beta-Naphthoxyacetic acid
CH$NAME: (2-Naphthyloxy)acetic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C12H10O3
CH$EXACT_MASS: 202.06299
CH$SMILES: C1=CC=C2C=C(C=CC2=C1)OCC(=O)O
CH$IUPAC: InChI=1S/C12H10O3/c13-12(14)8-15-11-6-5-9-3-1-2-4-10(9)7-11/h1-7H,8H2,(H,13,14)
CH$LINK: CAS
120-23-0
CH$LINK: CHEBI
50397
CH$LINK: KEGG
C18750
CH$LINK: PUBCHEM
CID:8422
CH$LINK: INCHIKEY
RZCJYMOBWVJQGV-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
8115
CH$LINK: COMPTOX
DTXSID2042195
AC$INSTRUMENT: Q Exactive Plus 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 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.5 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 230.1747
MS$FOCUSED_ION: PRECURSOR_M/Z 203.0703
MS$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$DATA_PROCESSING: WHOLE RMassBank 1.9.6
PK$SPLASH: splash10-0a6r-0900000000-4b7de02a93662ea2ae5e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.0229 C4H3+ 1 51.0229 -0.91
53.0386 C4H5+ 1 53.0386 0.25
55.0179 C3H3O+ 1 55.0178 0.34
55.0543 C4H7+ 1 55.0542 0.42
57.0699 C4H9+ 1 57.0699 0.23
59.0492 C3H7O+ 1 59.0491 0.66
67.0542 C5H7+ 1 67.0542 0.2
69.0335 C4H5O+ 1 69.0335 -0.16
69.0699 C5H9+ 1 69.0699 0.05
73.0648 C4H9O+ 1 73.0648 -0.43
77.0385 C6H5+ 1 77.0386 -1.25
79.0542 C6H7+ 1 79.0542 0.17
81.0699 C6H9+ 1 81.0699 0.04
83.0491 C5H7O+ 1 83.0491 -0.74
83.0855 C6H11+ 1 83.0855 -0.32
91.0543 C7H7+ 1 91.0542 0.37
93.0699 C7H9+ 1 93.0699 0.25
95.0492 C6H7O+ 1 95.0491 0.41
95.0855 C7H11+ 1 95.0855 0.03
97.0648 C6H9O+ 1 97.0648 -0.22
101.0599 C5H9O2+ 1 101.0597 1.52
103.0542 C8H7+ 1 103.0542 0.03
105.0699 C8H9+ 1 105.0699 0.32
107.0856 C8H11+ 1 107.0855 0.5
111.0804 C7H11O+ 1 111.0804 -0.01
115.0542 C9H7+ 1 115.0542 0.2
116.0576 C4H8N2O2+ 1 116.058 -3.7
117.0699 C9H9+ 1 117.0699 0.11
119.0856 C9H11+ 1 119.0855 0.95
121.0648 C8H9O+ 1 121.0648 0.15
127.0542 C10H7+ 1 127.0542 0.03
128.0621 C10H8+ 1 128.0621 0.38
129.0699 C10H9+ 1 129.0699 -0.21
131.0492 C9H7O+ 1 131.0491 0.75
131.0856 C10H11+ 1 131.0855 0.25
133.0647 C9H9O+ 1 133.0648 -0.91
142.0777 C11H10+ 1 142.0777 0.06
143.0853 C11H11+ 1 143.0855 -1.38
144.057 C10H8O+ 1 144.057 0.51
145.0649 C10H9O+ 1 145.0648 0.4
146.0728 C10H10O+ 1 146.0726 0.98
155.0604 C10H7N2+ 1 155.0604 0.03
156.0574 C11H8O+ 1 156.057 2.46
157.0648 C11H9O+ 1 157.0648 0.25
159.0804 C11H11O+ 1 159.0804 -0.07
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
51.0229 2824 2
53.0386 1832.5 1
55.0179 6959.6 5
55.0543 56813.2 47
57.0699 2414.3 2
59.0492 3570.9 2
67.0542 6731.9 5
69.0335 2058.4 1
69.0699 21136.7 17
73.0648 2739 2
77.0385 2790.4 2
79.0542 7917 6
81.0699 6555.5 5
83.0491 3366.3 2
83.0855 57271.3 48
91.0543 7874.7 6
93.0699 6218.7 5
95.0492 3875.7 3
95.0855 2582.6 2
97.0648 2335 1
101.0599 1550.7 1
103.0542 97483.1 81
105.0699 9667.2 8
107.0856 5382.2 4
111.0804 6455.7 5
115.0542 43519 36
116.0576 2873.5 2
117.0699 18180 15
119.0856 4563.6 3
121.0648 4089.2 3
127.0542 96385.9 80
128.0621 226163.2 189
129.0699 1191418 999
131.0492 5694.1 4
131.0856 2294 1
133.0647 1780.2 1
142.0777 3570.2 2
143.0853 2249.5 1
144.057 33361.8 27
145.0649 475461.1 398
146.0728 4472.4 3
155.0604 1074709.2 901
156.0574 11819.5 9
157.0648 395502.9 331
159.0804 2736.1 2
//
