ACCESSION: MSBNK-MSSJ-MSJ02575
RECORD_TITLE: Naptalam; LC-ESI-QTOF; MS2; [M+H]+; CID; CE 60V
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 V
AC$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$SPLASH: splash10-004i-3920000000-8c2e9717bf074fc1f28b
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
  77.0385 168 [C6H6-H]+ 77.038578 0(1.01) C=1C=CC=CC1 True
  121.0289 176 [C7H6O2-H]+ 121.028408 0(4.07) O=C(O)C=1C=CC=CC1 True
  126.0469 161 [C10H8-2H]+ 126.046408 0(3.9) C=1C=CC=2C=CC=CC2C1 False
  127.0541 999 [C10H8-H]+ 127.054233 0(1.05) C=1C=CC=2C=CC=CC2C1 True
  143.0729 256 [C10H9N]+ 143.072953 0(0.37) NC1=CC=CC=2C=CC=CC12 False
  149.0233 162 [C8H6O3-H]+ 149.023319 0(0.13) O=CC=1C=CC=CC1C(=O)O True
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  39.0227 0.2 61
  65.0386 1.1 382
  77.0385 0.5 168
  93.0338 0.7 259
  117.0701 0.3 100
  121.0289 0.5 176
  126.0469 0.4 161
  127.0541 2.8 999
  143.0729 0.7 256
  144.08 0.4 155
  145.0654 0.4 146
  149.0233 0.4 162
  155.0603 0.3 92
  200.0625 0.5 193
  201.0711 0.3 91
  227.0732 0.9 336
//