ACCESSION: MSBNK-MSSJ-MSJ02572
RECORD_TITLE: Naptalam; LC-ESI-QTOF; MS2; [M+H]+; CID; CE 30V
DATE: 2023.04.05
AUTHORS: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan.
LICENSE: CC BY
COPYRIGHT: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan.
COMMENT: This record was created by the financial support of MEXT/JSPS KAKENHI Grant Number 23HP8017 to the Mass Spectrometry Society of Japan.

CH$NAME: Naptalam
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C₁₈H₁₃NO₃
CH$EXACT_MASS: 291.089543
CH$SMILES: C1=CC=C2C(=C1)C=CC=C2NC(=O)C3=CC=CC=C3C(=O)O
CH$IUPAC: InChI=1S/C18H13NO3/c20-17(14-9-3-4-10-15(14)18(21)22)19-16-11-5-7-12-6-1-2-8-13(12)16/h1-11H,(H,19,20)(H,21,22)
CH$LINK: CAS 132-66-1
CH$LINK: CHEMSPIDER 8275
CH$LINK: INCHIKEY JXTHEWSKYLZVJC-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:8594

AC$INSTRUMENT: X500R QTOF (AB Sciex LLC, MA, USA) coupled to ExionLC AD (AB Sciex LLC, MA, USA).
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
AC$MASS_SPECTROMETRY: COLLISION_GAS N2
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME AQ-C18HP 3 microm, 2.1 mm × 150 mm (GL Science, Tokyo, Japan).
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 90/10 at 8 min, 0/100 at 23 min, 0/100 at 30 min, 90/10 at 30.1 min, 90/10 at 40 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 microL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 28.7 min
AC$CHROMATOGRAPHY: SOLVENT A water with 2 mM Ammonium bicarbonate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 2 mM Ammmonium bicarbonate

MS$FOCUSED_ION: PRECURSOR_M/Z 292.09682
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-052e-0920000000-065267041963199fff24
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
  121.0285 91 [C7H6O2-H]+ 121.028408 0(0.76) O=C(O)C=1C=CC=CC1 True
  127.0545 95 [C10H8-H]+ 127.054233 0(2.1) C=1C=CC=2C=CC=CC2C1 True
  143.0734 43 [C10H9N]+ 143.072953 0(3.12) NC1=CC=CC=2C=CC=CC12 False
  144.0808 916 [C10H9N+H]+ 144.080778 0(0.15) NC1=CC=CC=2C=CC=CC12 True
  149.0232 999 [C8H6O3-H]+ 149.023319 0(0.8) O=CC=1C=CC=CC1C(=O)O True
  274.0866 153 [C18H13NO2-H]+ 274.086261 0(1.24) O=CC=1C=CC=CC1C(=O)NC2=CC=CC=3C=CC=CC32 True
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  121.0285 1.3 91
  127.0545 1.4 95
  143.0734 0.6 43
  144.0808 13.4 916
  149.0232 14.6 999
  256.0757 8.2 557
  274.0866 2.2 153
//