ACCESSION: MSBNK-MSSJ-MSJ02574
RECORD_TITLE: Naptalam; LC-ESI-QTOF; MS2; [M+H]+; CID; CE 50V
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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 V
AC$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$SPLASH: splash10-004m-1910000000-819a2a389a2d7fe9032f
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
  121.0288 475 [C7H6O2-H]+ 121.028408 0(3.24) O=C(O)C=1C=CC=CC1 True
  127.0543 999 [C10H8-H]+ 127.054233 0(0.53) C=1C=CC=2C=CC=CC2C1 True
  143.0726 344 [C10H9N]+ 143.072953 0(2.47) NC1=CC=CC=2C=CC=CC12 False
  144.0805 571 [C10H9N+H]+ 144.080778 0(1.93) NC1=CC=CC=2C=CC=CC12 True
  149.0228 562 [C8H6O3-H]+ 149.023319 0.001(3.48) O=CC=1C=CC=CC1C(=O)O True
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  65.0387 0.7 320
  93.0335 0.8 353
  121.0288 1.1 475
  126.0455 0.3 111
  127.0543 2.3 999
  143.0726 0.8 344
  144.0805 1.3 571
  145.0646 0.6 243
  149.0228 1.3 562
  227.0736 0.9 390
  256.0739 0.5 235
//