ACCESSION: MSBNK-MSSJ-MSJ00838
RECORD_TITLE: Trigonelline; ESI-QTOF; MS2; POSITIVE; [M+H]+; CID; 40 V
DATE: 2021.11.17
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: The sample was injected by direct infusion.
COMMENT: This record was created by the financial support of MEXT/JSPS KAKENHI Grant Number 21HP8020 to the Mass Spectrometry Society of Japan.

CH$NAME: Trigonelline
CH$COMPOUND_CLASS: Alkaloid
CH$FORMULA: C₇H₇NO₂
CH$EXACT_MASS: 137.04768
CH$SMILES: C[N+]1=CC=CC(=C1)C(=O)[O-]
CH$IUPAC: InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3
CH$LINK: CAS 535-83-1
CH$LINK: CHEBI 18123
CH$LINK: CHEMSPIDER 5369
CH$LINK: INCHIKEY WWNNZCOKKKDOPX-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:5570

AC$INSTRUMENT: X500R QTOF (AB Sciex LLC, USA)
AC$INSTRUMENT_TYPE: ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_M/Z 138.05495
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0006-9000000000-53c999f2d27140bd2a18
PK$ANNOTATION: m/z formula exact_mass error(ppm) SMILES_of_ion HR_rules
  44.997 [CHO2]+ 44.997105 2.34 O=C[O-] False
  78.0339 [C5H6N-2H]+ 78.033827 0.93 C=1C=C[NH+]=CC1 False
  92.0495 [C6H8N-2H]+ 92.049475 0.27 C=1C=C[N+](=CC1)C False
  94.0651 [C6H8N]+ 94.065125 0.27 C=1C=C[N+](=CC1)C False
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  27.0228 0.17672 163
  39.0228 0.33471 308
  41.0385 0.56275 519
  42.0338 0.49737 458
  44.997 0.04117 38
  45.0334 0.04192 39
  51.0229 0.24446 225
  52.0307 0.19032 175
  53.0385 0.8942 824
  65.0386 1.08409 999
  66.034 0.16493 152
  66.0462 0.14769 136
  67.0423 0.10555 97
  67.0542 0.19142 176
  78.0339 0.69929 644
  79.0417 0.47061 434
  80.0495 0.08869 82
  92.0495 0.81517 751
  93.0573 0.32283 297
  94.0651 0.47523 438
//