ACCESSION: MSBNK-Eawag-EQ371603
RECORD_TITLE: 2-Naphthoxyacetic acid; LC-ESI-QFT; MS2; CE: 45; 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 45 (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-f14611a76141d4eb863f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.0229 C4H3+ 1 51.0229 -0.72
55.0179 C3H3O+ 1 55.0178 0.89
55.0542 C4H7+ 1 55.0542 0.24
57.0699 C4H9+ 1 57.0699 -0.12
59.0491 C3H7O+ 1 59.0491 -0.19
67.0542 C5H7+ 1 67.0542 0.05
69.0335 C4H5O+ 1 69.0335 0.71
69.0699 C5H9+ 1 69.0699 -0.24
77.0384 C6H5+ 1 77.0386 -2.81
79.0542 C6H7+ 1 79.0542 0.17
81.0699 C6H9+ 1 81.0699 0.16
83.0855 C6H11+ 1 83.0855 -0.08
87.0441 C4H7O2+ 1 87.0441 0.39
91.0543 C7H7+ 1 91.0542 1.24
93.07 C7H9+ 1 93.0699 0.89
95.0855 C7H11+ 1 95.0855 0.03
97.0648 C6H9O+ 1 97.0648 -0.32
101.0599 C5H9O2+ 1 101.0597 1.62
103.0542 C8H7+ 1 103.0542 0.23
105.0335 C7H5O+ 1 105.0335 0.37
105.0699 C8H9+ 1 105.0699 0.03
107.0855 C8H11+ 1 107.0855 0.22
111.0441 C6H7O2+ 1 111.0441 0.22
111.0805 C7H11O+ 1 111.0804 0.44
115.0543 C9H7+ 1 115.0542 0.29
115.0754 C6H11O2+ 1 115.0754 0.21
117.07 C9H9+ 1 117.0699 1.48
119.0856 C9H11+ 1 119.0855 0.7
121.0648 C8H9O+ 1 121.0648 0.24
127.0542 C10H7+ 1 127.0542 -0.13
128.0621 C10H8+ 1 128.0621 0.22
129.0699 C10H9+ 1 129.0699 0.03
131.0491 C9H7O+ 1 131.0491 -0.16
135.0805 C9H11O+ 1 135.0804 0.21
139.0754 C8H11O2+ 1 139.0754 0.53
143.0856 C11H11+ 1 143.0855 0.44
144.0571 C10H8O+ 1 144.057 0.79
145.0649 C10H9O+ 1 145.0648 0.61
146.0726 C10H10O+ 1 146.0726 0.02
155.0605 C10H7N2+ 1 155.0604 0.55
156.0574 C11H8O+ 1 156.057 2.65
157.0648 C11H9O+ 1 157.0648 0.25
159.0806 C11H11O+ 1 159.0804 1.06
175.0753 C11H11O2+ 1 175.0754 -0.21
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
51.0229 2838.4 2
55.0179 3146.5 2
55.0542 24846.9 18
57.0699 1708.7 1
59.0491 2498.4 1
67.0542 4774.2 3
69.0335 2981.1 2
69.0699 14869.6 11
77.0384 2719.8 2
79.0542 4736.2 3
81.0699 5260.8 3
83.0855 72124.6 53
87.0441 1722.5 1
91.0543 3346.2 2
93.07 5666 4
95.0855 3453.2 2
97.0648 3606.2 2
101.0599 3035.7 2
103.0542 46295.4 34
105.0335 1602 1
105.0699 4225.9 3
107.0855 9203.8 6
111.0441 3012.4 2
111.0805 21713 16
115.0543 31507.2 23
115.0754 1709.9 1
117.07 5959.2 4
119.0856 3209.2 2
121.0648 2892.5 2
127.0542 42567.6 31
128.0621 48457.3 35
129.0699 1193825.6 886
131.0491 2014.7 1
135.0805 2388.3 1
139.0754 4999.1 3
143.0856 3607.9 2
144.0571 15714.8 11
145.0649 204670.2 151
146.0726 1907.4 1
155.0605 487086.9 361
156.0574 4186.5 3
157.0648 1345891.4 999
159.0806 1899.6 1
175.0753 3823.9 2
//
