ACCESSION: MSBNK-UFZ-UA004801
RECORD_TITLE: 2-naphthoic acid; ESI-ITFT; MS2; CE: 35%; R=30000; [M+H]+
DATE: 2014.06.24
AUTHORS: C. Gallampois (Umea), E. Schymanski (Eawag), W. Brack (UFZ)
LICENSE: CC BY
COPYRIGHT: Copyright (C) Eawag, 2014
PUBLICATION: Multi-criteria approach for tentative identification of polyaromatic river mutagens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 48

CH$NAME: 2-naphthoic acid
CH$NAME: naphthalene-2-carboxylic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₁H₈O₂
CH$EXACT_MASS: 172.0524
CH$SMILES: C1=CC=C2C=C(C=CC2=C1)C(=O)O
CH$IUPAC: InChI=1S/C11H8O2/c12-11(13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H,12,13)
CH$LINK: CAS 93-09-4
CH$LINK: KEGG C14101
CH$LINK: PUBCHEM CID:7123
CH$LINK: INCHIKEY UOBYKYZJUGYBDK-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 6856
CH$LINK: COMPTOX DTXSID1059078

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 30000
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT Direct infusion experiment
AC$CHROMATOGRAPHY: FLOW_RATE 5 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME N/A min
AC$CHROMATOGRAPHY: SOLVENT A methanol
AC$CHROMATOGRAPHY: SOLVENT B N/A

MS$FOCUSED_ION: BASE_PEAK 173.0597
MS$FOCUSED_ION: PRECURSOR_M/Z 173.0597
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 1.5.2.3

PK$SPLASH: splash10-0002-0900000000-9793681215cbd8ec1691
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  117.0698 C9H9+ 1 117.0699 -0.4
  145.0647 C10H9O+ 1 145.0648 -0.35
  147.0101 C11HN+ 1 147.0104 -1.5
  155.0603 C10H7N2+ 1 155.0604 -0.29
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  117.0698 32364.1 44
  145.0647 733628.1 999
  147.0101 7809.6 10
  155.0603 55810.7 75
//